N-[(1S)-1-cyclohexyl-2-[2-[3-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C28H37F2N5O2 — CID 71133710

About N-[(1S)-1-cyclohexyl-2-[2-[3-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

N-[(1S)-1-cyclohexyl-2-[2-[3-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 71133710) has the molecular formula C28H37F2N5O2 and a molecular weight of 513.63 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[2-[3-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclohexyl-2-[2-[3-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• PubChem CID: 71133710
• Molecular Formula: C28H37F2N5O2
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.29
• IUPAC Name: N-[(1S)-1-cyclohexyl-2-[2-[3-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
• SMILES: CNC(C)C(=O)N[C@H](C(=O)N1CCCC1c1ccnc(N(C)c2ccc(F)cc2)c1F)C1CCCCC1
• InChI: InChI=1S/C28H37F2N5O2/c1-18(31-2)27(36)33-25(19-8-5-4-6-9-19)28(37)35-17-7-10-23(35)22-15-16-32-26(24(22)30)34(3)21-13-11-20(29)12-14-21/h11-16,18-19,23,25,31H,4-10,17H2,1-3H3,(H,33,36)/t18?,23?,25-/m0/s1
• InChIKey: ZFAVFDQDUSXJIZ-GRNMKTRDSA-N
• XLogP: 4.46
• TPSA: 77.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[2-[3-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The IUPAC name of N-[(1S)-1-cyclohexyl-2-[2-[3-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 71133710) is N-[(1S)-1-cyclohexyl-2-[2-[3-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[2-[3-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[2-[3-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CNC(C)C(=O)N[C@H](C(=O)N1CCCC1c1ccnc(N(C)c2ccc(F)cc2)c1F)C1CCCCC1.

What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[2-[3-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

The InChIKey is ZFAVFDQDUSXJIZ-GRNMKTRDSA-N. The full InChI is InChI=1S/C28H37F2N5O2/c1-18(31-2)27(36)33-25(19-8-5-4-6-9-19)28(37)35-17-7-10-23(35)22-15-16-32-26(24(22)30)34(3)21-13-11-20(29)12-14-21/h11-16,18-19,23,25,31H,4-10,17H2,1-3H3,(H,33,36)/t18?,23?,25-/m0/s1.

What are the key properties of N-[(1S)-1-cyclohexyl-2-[2-[3-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?

N-[(1S)-1-cyclohexyl-2-[2-[3-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 513.63 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyclohexyl-2-[2-[3-fluoro-2-(4-fluoro-N-methylanilino)-4-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 71133710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).