(3S)-3-cyclohexyl-4-[(2S)-2-[2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide

C30H40FN5O2 — CID 140560245

About (3S)-3-cyclohexyl-4-[(2S)-2-[2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide

(3S)-3-cyclohexyl-4-[(2S)-2-[2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide (PubChem CID 140560245) has the molecular formula C30H40FN5O2 and a molecular weight of 521.68 g/mol. Its IUPAC name is (3S)-3-cyclohexyl-4-[(2S)-2-[2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide.

Molecular Properties

• Compound Name: (3S)-3-cyclohexyl-4-[(2S)-2-[2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide
• PubChem CID: 140560245
• Molecular Formula: C30H40FN5O2
• Molecular Weight: 521.68 g/mol
• Exact Mass: 521.32
• IUPAC Name: (3S)-3-cyclohexyl-4-[(2S)-2-[2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide
• SMILES: CNC(C)(C(N)=O)[C@@H](C(=O)N1CCC[C@H]1c1ccnc(N2CCCc3cc(F)ccc32)c1)C1CCCCC1
• InChI: InChI=1S/C30H40FN5O2/c1-30(33-2,29(32)38)27(20-8-4-3-5-9-20)28(37)36-17-7-11-24(36)22-14-15-34-26(19-22)35-16-6-10-21-18-23(31)12-13-25(21)35/h12-15,18-20,24,27,33H,3-11,16-17H2,1-2H3,(H2,32,38)/t24-,27+,30?/m0/s1
• InChIKey: MVAUUDINJWWRDY-TYYURIGNSA-N
• XLogP: 4.63
• TPSA: 91.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.68
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclohexyl-4-[(2S)-2-[2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide?

The IUPAC name of (3S)-3-cyclohexyl-4-[(2S)-2-[2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide (CID 140560245) is (3S)-3-cyclohexyl-4-[(2S)-2-[2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide.

What is the SMILES notation for (3S)-3-cyclohexyl-4-[(2S)-2-[2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide?

The canonical SMILES for (3S)-3-cyclohexyl-4-[(2S)-2-[2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide is CNC(C)(C(N)=O)[C@@H](C(=O)N1CCC[C@H]1c1ccnc(N2CCCc3cc(F)ccc32)c1)C1CCCCC1.

What is the InChIKey of (3S)-3-cyclohexyl-4-[(2S)-2-[2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide?

The InChIKey is MVAUUDINJWWRDY-TYYURIGNSA-N. The full InChI is InChI=1S/C30H40FN5O2/c1-30(33-2,29(32)38)27(20-8-4-3-5-9-20)28(37)36-17-7-11-24(36)22-14-15-34-26(19-22)35-16-6-10-21-18-23(31)12-13-25(21)35/h12-15,18-20,24,27,33H,3-11,16-17H2,1-2H3,(H2,32,38)/t24-,27+,30?/m0/s1.

What are the key properties of (3S)-3-cyclohexyl-4-[(2S)-2-[2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide?

(3S)-3-cyclohexyl-4-[(2S)-2-[2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide has a molecular weight of 521.68 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-cyclohexyl-4-[(2S)-2-[2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide is sourced from PubChem (CID 140560245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).