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

C23H25FN4O3 — CID 174303895

IUPACcis-(1S,2R)-2-[[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-indazol-6-yl)methyl]carbamoyl]cyclopentane-1-carboxylic acid
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2CCC[C@@H]2C(=O)O)c2ccc3cn[nH]c3c2)nc1F
InChIInChI=1S/C23H25FN4O3/c1-12(2)15-8-9-18(26-21(15)24)20(13-6-7-14-11-25-28-19(14)10-13)27-22(29)16-4-3-5-17(16)23(30)31/h6-12,16-17,20H,3-5H2,1-2H3,(H,25,28)(H,27,29)(H,30,31)/t16-,17+,20+/m1/s1
InChIKeyPGBYWTDWPLYULJ-UWVAXJGDSA-N
MW424.48 g/mol
LogP3.93
Rot. Bonds6

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

cis-(1S,2R)-2-[[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-indazol-6-yl)methyl]carbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 174303895) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-indazol-6-yl)methyl]carbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-indazol-6-yl)methyl]carbamoyl]cyclopentane-1-carboxylic acid
PubChem CID174303895
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Namecis-(1S,2R)-2-[[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-indazol-6-yl)methyl]carbamoyl]cyclopentane-1-carboxylic acid
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2CCC[C@@H]2C(=O)O)c2ccc3cn[nH]c3c2)nc1F
InChIInChI=1S/C23H25FN4O3/c1-12(2)15-8-9-18(26-21(15)24)20(13-6-7-14-11-25-28-19(14)10-13)27-22(29)16-4-3-5-17(16)23(30)31/h6-12,16-17,20H,3-5H2,1-2H3,(H,25,28)(H,27,29)(H,30,31)/t16-,17+,20+/m1/s1
InChIKeyPGBYWTDWPLYULJ-UWVAXJGDSA-N
XLogP3.93
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.93
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)-(1H-indazol-6-yl)methyl]carbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-indazol-6-yl)methyl]carbamoyl]cyclopentane-1-carboxylic acid (CID 174303895) is cis-(1S,2R)-2-[[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-indazol-6-yl)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)-(1H-indazol-6-yl)methyl]carbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-indazol-6-yl)methyl]carbamoyl]cyclopentane-1-carboxylic acid is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2CCC[C@@H]2C(=O)O)c2ccc3cn[nH]c3c2)nc1F.
What is the InChIKey of cis-(1S,2R)-2-[[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-indazol-6-yl)methyl]carbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is PGBYWTDWPLYULJ-UWVAXJGDSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-12(2)15-8-9-18(26-21(15)24)20(13-6-7-14-11-25-28-19(14)10-13)27-22(29)16-4-3-5-17(16)23(30)31/h6-12,16-17,20H,3-5H2,1-2H3,(H,25,28)(H,27,29)(H,30,31)/t16-,17+,20+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-indazol-6-yl)methyl]carbamoyl]cyclopentane-1-carboxylic acid?
cis-(1S,2R)-2-[[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-(1H-indazol-6-yl)methyl]carbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 424.48 g/mol, XLogP of 3.93, 6 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)-(1H-indazol-6-yl)methyl]carbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 174303895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).