cis-(1S,2R)-2-[[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(2-methylpyrazol-3-yl)phenyl]methyl]carbamoyl]cyclopentane-1-carboxylic acid

C26H29FN4O3 — CID 171096908

IUPACcis-(1S,2R)-2-[[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(2-methylpyrazol-3-yl)phenyl]methyl]carbamoyl]cyclopentane-1-carboxylic acid
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2CCC[C@@H]2C(=O)O)c2cccc(-c3ccnn3C)c2)nc1F
InChIInChI=1S/C26H29FN4O3/c1-15(2)18-10-11-21(29-24(18)27)23(30-25(32)19-8-5-9-20(19)26(33)34)17-7-4-6-16(14-17)22-12-13-28-31(22)3/h4,6-7,10-15,19-20,23H,5,8-9H2,1-3H3,(H,30,32)(H,33,34)/t19-,20+,23+/m1/s1
InChIKeyUCPNPIZXHDQZRT-QTEQDKRBSA-N
MW464.54 g/mol
LogP4.45
Rot. Bonds7

About cis-(1S,2R)-2-[[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(2-methylpyrazol-3-yl)phenyl]methyl]carbamoyl]cyclopentane-1-carboxylic acid

cis-(1S,2R)-2-[[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(2-methylpyrazol-3-yl)phenyl]methyl]carbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 171096908) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(2-methylpyrazol-3-yl)phenyl]methyl]carbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(2-methylpyrazol-3-yl)phenyl]methyl]carbamoyl]cyclopentane-1-carboxylic acid
PubChem CID171096908
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Namecis-(1S,2R)-2-[[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(2-methylpyrazol-3-yl)phenyl]methyl]carbamoyl]cyclopentane-1-carboxylic acid
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2CCC[C@@H]2C(=O)O)c2cccc(-c3ccnn3C)c2)nc1F
InChIInChI=1S/C26H29FN4O3/c1-15(2)18-10-11-21(29-24(18)27)23(30-25(32)19-8-5-9-20(19)26(33)34)17-7-4-6-16(14-17)22-12-13-28-31(22)3/h4,6-7,10-15,19-20,23H,5,8-9H2,1-3H3,(H,30,32)(H,33,34)/t19-,20+,23+/m1/s1
InChIKeyUCPNPIZXHDQZRT-QTEQDKRBSA-N
XLogP4.45
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-{[{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(pyridin-2-ylmethyl)amino]methyl}pyrrolidin-2-one
CID 16190975
US10919859, Example 55
CID 156596072
(2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-[2-(5-methylpyrazol-1-yl)acetyl]pyrrolidine-2-carboxamide
CID 165138402
(2S,4R)-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxamide
CID 165138833
(2S,4R)-1-acetyl-4-fluoro-N-[(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 165140669
(2S,4R)-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]-1-(2-pyrazol-1-ylacetyl)pyrrolidine-2-carboxamide
CID 169551280
US10125101, Example 19
CID 137529971
N-((1-cyclopentyl-5-(pyridin-4-yl)-1H-pyrazol-3-yl)methyl)-2-(4-fluorophenyl)acetamide
CID 71797561
2-(4-fluorophenyl)-N-((1-methyl-5-(pyridin-2-yl)-1H-pyrazol-3-yl)methyl)acetamide
CID 71797615
2-(4-fluorophenyl)-N-{2-[3-(pyridin-2-yl)-1H-pyrazol-1-yl]ethyl}acetamide
CID 71807910
2-(2,4-difluorophenyl)-N-{2-[5-methyl-3-(pyridin-4-yl)-1H-pyrazol-1-yl]ethyl}acetamide
CID 86266223
cis-(1S,2R)-2-[[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 171096840

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(2-methylpyrazol-3-yl)phenyl]methyl]carbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(2-methylpyrazol-3-yl)phenyl]methyl]carbamoyl]cyclopentane-1-carboxylic acid (CID 171096908) is cis-(1S,2R)-2-[[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(2-methylpyrazol-3-yl)phenyl]methyl]carbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(2-methylpyrazol-3-yl)phenyl]methyl]carbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(2-methylpyrazol-3-yl)phenyl]methyl]carbamoyl]cyclopentane-1-carboxylic acid is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2CCC[C@@H]2C(=O)O)c2cccc(-c3ccnn3C)c2)nc1F.
What is the InChIKey of cis-(1S,2R)-2-[[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(2-methylpyrazol-3-yl)phenyl]methyl]carbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is UCPNPIZXHDQZRT-QTEQDKRBSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-15(2)18-10-11-21(29-24(18)27)23(30-25(32)19-8-5-9-20(19)26(33)34)17-7-4-6-16(14-17)22-12-13-28-31(22)3/h4,6-7,10-15,19-20,23H,5,8-9H2,1-3H3,(H,30,32)(H,33,34)/t19-,20+,23+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(2-methylpyrazol-3-yl)phenyl]methyl]carbamoyl]cyclopentane-1-carboxylic acid?
cis-(1S,2R)-2-[[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(2-methylpyrazol-3-yl)phenyl]methyl]carbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 464.54 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(2-methylpyrazol-3-yl)phenyl]methyl]carbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 171096908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).