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

C28H28FN5O3 — CID 134430892

IUPACtrans-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
InChIInChI=1S/C28H28FN5O3/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/h5-9,12-13,15-16,20-21H,4,10-11,14H2,1-3H3/t16?,20-,21+/m1/s1
InChIKeyJTQHPQISNXQSRE-XHEPWMPHSA-N
MW501.56 g/mol
LogP4.39
Rot. Bonds5

About 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-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 134430892) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is 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-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 CID134430892
Molecular FormulaC28H28FN5O3
Molecular Weight501.56 g/mol
Exact Mass501.22
IUPAC Nametrans-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
InChIInChI=1S/C28H28FN5O3/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/h5-9,12-13,15-16,20-21H,4,10-11,14H2,1-3H3/t16?,20-,21+/m1/s1
InChIKeyJTQHPQISNXQSRE-XHEPWMPHSA-N
XLogP4.39
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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-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 134430892) is 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-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-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.
What is the InChIKey of 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 JTQHPQISNXQSRE-XHEPWMPHSA-N. The full InChI is InChI=1S/C28H28FN5O3/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/h5-9,12-13,15-16,20-21H,4,10-11,14H2,1-3H3/t16?,20-,21+/m1/s1.
What are the key properties of 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-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 501.56 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 134430892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).