(3S)-3-cyclohexyl-4-[(2S)-2-[5-(5-fluoroindol-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide

C29H36FN5O2 — CID 140560194

About (3S)-3-cyclohexyl-4-[(2S)-2-[5-(5-fluoroindol-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide

(3S)-3-cyclohexyl-4-[(2S)-2-[5-(5-fluoroindol-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide (PubChem CID 140560194) has the molecular formula C29H36FN5O2 and a molecular weight of 505.64 g/mol. Its IUPAC name is (3S)-3-cyclohexyl-4-[(2S)-2-[5-(5-fluoroindol-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide.

Molecular Properties

• Compound Name: (3S)-3-cyclohexyl-4-[(2S)-2-[5-(5-fluoroindol-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide
• PubChem CID: 140560194
• Molecular Formula: C29H36FN5O2
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.29
• IUPAC Name: (3S)-3-cyclohexyl-4-[(2S)-2-[5-(5-fluoroindol-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide
• SMILES: CNC(C)(C(N)=O)[C@@H](C(=O)N1CCC[C@H]1c1cncc(-n2ccc3cc(F)ccc32)c1)C1CCCCC1
• InChI: InChI=1S/C29H36FN5O2/c1-29(32-2,28(31)37)26(19-7-4-3-5-8-19)27(36)35-13-6-9-24(35)21-16-23(18-33-17-21)34-14-12-20-15-22(30)10-11-25(20)34/h10-12,14-19,24,26,32H,3-9,13H2,1-2H3,(H2,31,37)/t24-,26+,29?/m0/s1
• InChIKey: HREYJXXWJYMYOG-OFVILPMDSA-N
• XLogP: 4.49
• TPSA: 93.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	4.49
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-[5-(5-fluoroindol-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide?

The IUPAC name of (3S)-3-cyclohexyl-4-[(2S)-2-[5-(5-fluoroindol-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide (CID 140560194) is (3S)-3-cyclohexyl-4-[(2S)-2-[5-(5-fluoroindol-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide.

What is the SMILES notation for (3S)-3-cyclohexyl-4-[(2S)-2-[5-(5-fluoroindol-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide?

The canonical SMILES for (3S)-3-cyclohexyl-4-[(2S)-2-[5-(5-fluoroindol-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide is CNC(C)(C(N)=O)[C@@H](C(=O)N1CCC[C@H]1c1cncc(-n2ccc3cc(F)ccc32)c1)C1CCCCC1.

What is the InChIKey of (3S)-3-cyclohexyl-4-[(2S)-2-[5-(5-fluoroindol-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide?

The InChIKey is HREYJXXWJYMYOG-OFVILPMDSA-N. The full InChI is InChI=1S/C29H36FN5O2/c1-29(32-2,28(31)37)26(19-7-4-3-5-8-19)27(36)35-13-6-9-24(35)21-16-23(18-33-17-21)34-14-12-20-15-22(30)10-11-25(20)34/h10-12,14-19,24,26,32H,3-9,13H2,1-2H3,(H2,31,37)/t24-,26+,29?/m0/s1.

What are the key properties of (3S)-3-cyclohexyl-4-[(2S)-2-[5-(5-fluoroindol-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide?

(3S)-3-cyclohexyl-4-[(2S)-2-[5-(5-fluoroindol-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide has a molecular weight of 505.64 g/mol, XLogP of 4.49, 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-[5-(5-fluoroindol-1-yl)-3-pyridinyl]pyrrolidin-1-yl]-2-methyl-2-(methylamino)-4-oxobutanamide is sourced from PubChem (CID 140560194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).