(2S,4R)-N-[(R)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]pyrrolidine-2-carboxamide

About (2S,4R)-N-[(R)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(R)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 165138423) has the molecular formula C27H28F2N6O2 and a molecular weight of 506.56 g/mol. Its IUPAC name is (2S,4R)-N-[(R)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S,4R)-N-[(R)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]pyrrolidine-2-carboxamide
PubChem CID	165138423
Molecular Formula	C27H28F2N6O2
Molecular Weight	506.56 g/mol
Exact Mass	506.22
IUPAC Name	(2S,4R)-N-[(R)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]pyrrolidine-2-carboxamide
SMILES	Cc1nccc(NCC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@H](c2ccccc2)c2ccc(C3CC3)c(F)n2)n1
InChI	InChI=1S/C27H28F2N6O2/c1-16-30-12-11-23(32-16)31-14-24(36)35-15-19(28)13-22(35)27(37)34-25(18-5-3-2-4-6-18)21-10-9-20(17-7-8-17)26(29)33-21/h2-6,9-12,17,19,22,25H,7-8,13-15H2,1H3,(H,34,37)(H,30,31,32)/t19-,22+,25-/m1/s1
InChIKey	FGLRXSMKHNZASI-RZTXVSJASA-N
XLogP	3.45
TPSA	100.11 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)-N-[(R)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(R)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]pyrrolidine-2-carboxamide (CID 165138423) is (2S,4R)-N-[(R)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-N-[(R)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]pyrrolidine-2-carboxamide is Cc1nccc(NCC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@H](c2ccccc2)c2ccc(C3CC3)c(F)n2)n1.

What is the InChIKey of (2S,4R)-N-[(R)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is FGLRXSMKHNZASI-RZTXVSJASA-N. The full InChI is InChI=1S/C27H28F2N6O2/c1-16-30-12-11-23(32-16)31-14-24(36)35-15-19(28)13-22(35)27(37)34-25(18-5-3-2-4-6-18)21-10-9-20(17-7-8-17)26(29)33-21/h2-6,9-12,17,19,22,25H,7-8,13-15H2,1H3,(H,34,37)(H,30,31,32)/t19-,22+,25-/m1/s1.

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

(2S,4R)-N-[(R)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 506.56 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(R)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoro-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).