(2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(2H-indazol-3-yl)acetyl]pyrrolidine-2-carboxamide

About (2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(2H-indazol-3-yl)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(2H-indazol-3-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 165139739) has the molecular formula C30H29F2N5O2 and a molecular weight of 529.59 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(2H-indazol-3-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(2H-indazol-3-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID	165139739
Molecular Formula	C30H29F2N5O2
Molecular Weight	529.59 g/mol
Exact Mass	529.23
IUPAC Name	(2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(2H-indazol-3-yl)acetyl]pyrrolidine-2-carboxamide
SMILES	CC1(c2ccc([C@@H](NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cc3[nH]nc4ccccc34)c3ccccc3)nc2F)CC1
InChI	InChI=1S/C30H29F2N5O2/c1-30(13-14-30)21-11-12-23(33-28(21)32)27(18-7-3-2-4-8-18)34-29(39)25-15-19(31)17-37(25)26(38)16-24-20-9-5-6-10-22(20)35-36-24/h2-12,19,25,27H,13-17H2,1H3,(H,34,39)(H,35,36)/t19-,25+,27+/m1/s1
InChIKey	QBRLSBGOYCMSGL-KAZGAHJFSA-N
XLogP	4.54
TPSA	90.98 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(2H-indazol-3-yl)acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(2H-indazol-3-yl)acetyl]pyrrolidine-2-carboxamide (CID 165139739) is (2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(2H-indazol-3-yl)acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(2H-indazol-3-yl)acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(2H-indazol-3-yl)acetyl]pyrrolidine-2-carboxamide is CC1(c2ccc([C@@H](NC(=O)[C@@H]3C[C@@H](F)CN3C(=O)Cc3[nH]nc4ccccc34)c3ccccc3)nc2F)CC1.

What is the InChIKey of (2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(2H-indazol-3-yl)acetyl]pyrrolidine-2-carboxamide?

The InChIKey is QBRLSBGOYCMSGL-KAZGAHJFSA-N. The full InChI is InChI=1S/C30H29F2N5O2/c1-30(13-14-30)21-11-12-23(33-28(21)32)27(18-7-3-2-4-8-18)34-29(39)25-15-19(31)17-37(25)26(38)16-24-20-9-5-6-10-22(20)35-36-24/h2-12,19,25,27H,13-17H2,1H3,(H,34,39)(H,35,36)/t19-,25+,27+/m1/s1.

What are the key properties of (2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(2H-indazol-3-yl)acetyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(2H-indazol-3-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 529.59 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]-1-[2-(2H-indazol-3-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).