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

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

(2S,4R)-N-[(S)-[5-(1-aminoethyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 171097558) has the molecular formula C26H29F2N7O2 and a molecular weight of 509.56 g/mol. Its IUPAC name is (2S,4R)-N-[(S)-[5-(1-aminoethyl)-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-[(S)-[5-(1-aminoethyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]pyrrolidine-2-carboxamide
PubChem CID	171097558
Molecular Formula	C26H29F2N7O2
Molecular Weight	509.56 g/mol
Exact Mass	509.24
IUPAC Name	(2S,4R)-N-[(S)-[5-(1-aminoethyl)-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(C(C)N)c(F)n2)n1
InChI	InChI=1S/C26H29F2N7O2/c1-15(29)19-8-9-20(33-25(19)28)24(17-6-4-3-5-7-17)34-26(37)21-12-18(27)14-35(21)23(36)13-31-22-10-11-30-16(2)32-22/h3-11,15,18,21,24H,12-14,29H2,1-2H3,(H,34,37)(H,30,31,32)/t15?,18-,21+,24+/m1/s1
InChIKey	WXPCABUMZAIAQU-HQARWESPSA-N
XLogP	2.60
TPSA	126.13 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(S)-[5-(1-aminoethyl)-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-[(S)-[5-(1-aminoethyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]pyrrolidine-2-carboxamide (CID 171097558) is (2S,4R)-N-[(S)-[5-(1-aminoethyl)-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-[(S)-[5-(1-aminoethyl)-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-[(S)-[5-(1-aminoethyl)-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(C(C)N)c(F)n2)n1.

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

The InChIKey is WXPCABUMZAIAQU-HQARWESPSA-N. The full InChI is InChI=1S/C26H29F2N7O2/c1-15(29)19-8-9-20(33-25(19)28)24(17-6-4-3-5-7-17)34-26(37)21-12-18(27)14-35(21)23(36)13-31-22-10-11-30-16(2)32-22/h3-11,15,18,21,24H,12-14,29H2,1-2H3,(H,34,37)(H,30,31,32)/t15?,18-,21+,24+/m1/s1.

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

(2S,4R)-N-[(S)-[5-(1-aminoethyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 509.56 g/mol, XLogP of 2.60, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(S)-[5-(1-aminoethyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-4-fluoro-1-[2-[(2-methylpyrimidin-4-yl)amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171097558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).