trans-(1S,2S)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-[4-[7-ethyl-5-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid;trans-methyl (1S,2S)-2-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate

C82H80F3N15O9 — CID 159136550

IUPACtrans-(1S,2S)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-[4-[7-ethyl-5-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid;trans-methyl (1S,2S)-2-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate
SMILESCCc1cc(C(=O)N2CCn3cccc3C2C)nc2cc(-c3ccc([C@H]4C[C@@H]4C(=O)OC)cc3F)nn12.CCc1cc(C(=O)N2CCn3cccc3[C@@H]2C)nc2cc(-c3ccc([C@H]4C[C@@H]4C(=O)O)cc3F)nn12.CCc1cc(C(=O)N2CCn3cccc3[C@H]2C)nc2cc(-c3ccc([C@H]4C[C@@H]4C(=O)O)cc3F)nn12
InChIInChI=1S/C28H28FN5O3.2C27H26FN5O3/c1-4-18-13-24(27(35)33-11-10-32-9-5-6-25(32)16(33)2)30-26-15-23(31-34(18)26)19-8-7-17(12-22(19)29)20-14-21(20)28(36)37-3;2*1-3-17-12-23(26(34)32-10-9-31-8-4-5-24(31)15(32)2)29-25-14-22(30-33(17)25)18-7-6-16(11-21(18)28)19-13-20(19)27(35)36/h5-9,12-13,15-16,20-21H,4,10-11,14H2,1-3H3;2*4-8,11-12,14-15,19-20H,3,9-10,13H2,1-2H3,(H,35,36)/t16?,20-,21+;15-,19+,20-;15-,19-,20+/m101/s1
InChIKeyKHOGTTAINVJINS-XLYWOWJNSA-N
MW1476.63 g/mol
LogP13.00
Rot. Bonds15

About trans-(1S,2S)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-[4-[7-ethyl-5-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid;trans-methyl (1S,2S)-2-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate

trans-(1S,2S)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-[4-[7-ethyl-5-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid;trans-methyl (1S,2S)-2-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate (PubChem CID 159136550) has the molecular formula C82H80F3N15O9 and a molecular weight of 1476.63 g/mol. Its IUPAC name is trans-(1S,2S)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-[4-[7-ethyl-5-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid;trans-methyl (1S,2S)-2-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-[4-[7-ethyl-5-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid;trans-methyl (1S,2S)-2-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate
PubChem CID159136550
Molecular FormulaC82H80F3N15O9
Molecular Weight1476.63 g/mol
Exact Mass1475.62
IUPAC Nametrans-(1S,2S)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-[4-[7-ethyl-5-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid;trans-methyl (1S,2S)-2-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate
SMILESCCc1cc(C(=O)N2CCn3cccc3C2C)nc2cc(-c3ccc([C@H]4C[C@@H]4C(=O)OC)cc3F)nn12.CCc1cc(C(=O)N2CCn3cccc3[C@@H]2C)nc2cc(-c3ccc([C@H]4C[C@@H]4C(=O)O)cc3F)nn12.CCc1cc(C(=O)N2CCn3cccc3[C@H]2C)nc2cc(-c3ccc([C@H]4C[C@@H]4C(=O)O)cc3F)nn12
InChIInChI=1S/C28H28FN5O3.2C27H26FN5O3/c1-4-18-13-24(27(35)33-11-10-32-9-5-6-25(32)16(33)2)30-26-15-23(31-34(18)26)19-8-7-17(12-22(19)29)20-14-21(20)28(36)37-3;2*1-3-17-12-23(26(34)32-10-9-31-8-4-5-24(31)15(32)2)29-25-14-22(30-33(17)25)18-7-6-16(11-21(18)28)19-13-20(19)27(35)36/h5-9,12-13,15-16,20-21H,4,10-11,14H2,1-3H3;2*4-8,11-12,14-15,19-20H,3,9-10,13H2,1-2H3,(H,35,36)/t16?,20-,21+;15-,19+,20-;15-,19-,20+/m101/s1
InChIKeyKHOGTTAINVJINS-XLYWOWJNSA-N
XLogP13.00
TPSA267.19 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001476.63
LogP ≤ 513.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Analyze trans-(1S,2S)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-[4-[7-ethyl-5-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid;trans-methyl (1S,2S)-2-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-[4-[7-ethyl-5-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid;trans-methyl (1S,2S)-2-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-(1S,2S)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-[4-[7-ethyl-5-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid;trans-methyl (1S,2S)-2-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate (CID 159136550) is trans-(1S,2S)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-[4-[7-ethyl-5-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid;trans-methyl (1S,2S)-2-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-(1S,2S)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-[4-[7-ethyl-5-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid;trans-methyl (1S,2S)-2-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-(1S,2S)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-[4-[7-ethyl-5-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid;trans-methyl (1S,2S)-2-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate is CCc1cc(C(=O)N2CCn3cccc3C2C)nc2cc(-c3ccc([C@H]4C[C@@H]4C(=O)OC)cc3F)nn12.CCc1cc(C(=O)N2CCn3cccc3[C@@H]2C)nc2cc(-c3ccc([C@H]4C[C@@H]4C(=O)O)cc3F)nn12.CCc1cc(C(=O)N2CCn3cccc3[C@H]2C)nc2cc(-c3ccc([C@H]4C[C@@H]4C(=O)O)cc3F)nn12.
What is the InChIKey of trans-(1S,2S)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-[4-[7-ethyl-5-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid;trans-methyl (1S,2S)-2-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate?
The InChIKey is KHOGTTAINVJINS-XLYWOWJNSA-N. The full InChI is InChI=1S/C28H28FN5O3.2C27H26FN5O3/c1-4-18-13-24(27(35)33-11-10-32-9-5-6-25(32)16(33)2)30-26-15-23(31-34(18)26)19-8-7-17(12-22(19)29)20-14-21(20)28(36)37-3;2*1-3-17-12-23(26(34)32-10-9-31-8-4-5-24(31)15(32)2)29-25-14-22(30-33(17)25)18-7-6-16(11-21(18)28)19-13-20(19)27(35)36/h5-9,12-13,15-16,20-21H,4,10-11,14H2,1-3H3;2*4-8,11-12,14-15,19-20H,3,9-10,13H2,1-2H3,(H,35,36)/t16?,20-,21+;15-,19+,20-;15-,19-,20+/m101/s1.
What are the key properties of trans-(1S,2S)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-[4-[7-ethyl-5-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid;trans-methyl (1S,2S)-2-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate?
trans-(1S,2S)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-[4-[7-ethyl-5-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid;trans-methyl (1S,2S)-2-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate has a molecular weight of 1476.63 g/mol, XLogP of 13.00, 15 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[4-[7-ethyl-5-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid;trans-(1S,2S)-2-[4-[7-ethyl-5-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylic acid;trans-methyl (1S,2S)-2-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 159136550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).