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

C25H27FN4O3 — CID 171096840

IUPACcis-(1S,2R)-2-[[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]carbamoyl]cyclopentane-1-carboxylic acid
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2CCC[C@@H]2C(=O)O)c2cccc(-c3ccn[nH]3)c2)nc1F
InChIInChI=1S/C25H27FN4O3/c1-14(2)17-9-10-21(28-23(17)26)22(29-24(31)18-7-4-8-19(18)25(32)33)16-6-3-5-15(13-16)20-11-12-27-30-20/h3,5-6,9-14,18-19,22H,4,7-8H2,1-2H3,(H,27,30)(H,29,31)(H,32,33)/t18-,19+,22+/m1/s1
InChIKeyAJYKFOBLKSMBHZ-DXIQSLLYSA-N
MW450.51 g/mol
LogP4.44
Rot. Bonds7

About 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

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 (PubChem CID 171096840) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]carbamoyl]cyclopentane-1-carboxylic acid
PubChem CID171096840
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC Namecis-(1S,2R)-2-[[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-[3-(1H-pyrazol-5-yl)phenyl]methyl]carbamoyl]cyclopentane-1-carboxylic acid
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2CCC[C@@H]2C(=O)O)c2cccc(-c3ccn[nH]3)c2)nc1F
InChIInChI=1S/C25H27FN4O3/c1-14(2)17-9-10-21(28-23(17)26)22(29-24(31)18-7-4-8-19(18)25(32)33)16-6-3-5-15(13-16)20-11-12-27-30-20/h3,5-6,9-14,18-19,22H,4,7-8H2,1-2H3,(H,27,30)(H,29,31)(H,32,33)/t18-,19+,22+/m1/s1
InChIKeyAJYKFOBLKSMBHZ-DXIQSLLYSA-N
XLogP4.44
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2CCC[C@@H]2C(=O)O)c2cccc(-c3ccn[nH]3)c2)nc1F.
What is the InChIKey of 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?
The InChIKey is AJYKFOBLKSMBHZ-DXIQSLLYSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-14(2)17-9-10-21(28-23(17)26)22(29-24(31)18-7-4-8-19(18)25(32)33)16-6-3-5-15(13-16)20-11-12-27-30-20/h3,5-6,9-14,18-19,22H,4,7-8H2,1-2H3,(H,27,30)(H,29,31)(H,32,33)/t18-,19+,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 450.51 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 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-(1H-pyrazol-5-yl)phenyl]methyl]carbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 171096840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).