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

C27H26FN5O3 — CID 134431277

IUPACtrans-(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
SMILESCCc1cc(C(=O)N2CCn3cccc3[C@@H]2C)nc2cc(-c3ccc([C@H]4C[C@@H]4C(=O)O)cc3F)nn12
InChIInChI=1S/C27H26FN5O3/c1-3-17-12-23(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/h4-8,11-12,14-15,19-20H,3,9-10,13H2,1-2H3,(H,35,36)/t15-,19+,20-/m0/s1
InChIKeyRYRBVUOHRKNXGN-BEVDRBHNSA-N
MW487.54 g/mol
LogP4.30
Rot. Bonds5

About 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-(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 (PubChem CID 134431277) has the molecular formula C27H26FN5O3 and a molecular weight of 487.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(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
PubChem CID134431277
Molecular FormulaC27H26FN5O3
Molecular Weight487.54 g/mol
Exact Mass487.20
IUPAC Nametrans-(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
SMILESCCc1cc(C(=O)N2CCn3cccc3[C@@H]2C)nc2cc(-c3ccc([C@H]4C[C@@H]4C(=O)O)cc3F)nn12
InChIInChI=1S/C27H26FN5O3/c1-3-17-12-23(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/h4-8,11-12,14-15,19-20H,3,9-10,13H2,1-2H3,(H,35,36)/t15-,19+,20-/m0/s1
InChIKeyRYRBVUOHRKNXGN-BEVDRBHNSA-N
XLogP4.30
TPSA92.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 134431277) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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-[(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?
The InChIKey is RYRBVUOHRKNXGN-BEVDRBHNSA-N. The full InChI is InChI=1S/C27H26FN5O3/c1-3-17-12-23(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/h4-8,11-12,14-15,19-20H,3,9-10,13H2,1-2H3,(H,35,36)/t15-,19+,20-/m0/s1.
What are the key properties of 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-(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 has a molecular weight of 487.54 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134431277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).