N-[(1R)-3-[[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]cyclohexyl]pyrrolidine-1-carboxamide

C28H33F3N6O2 — CID 145012800

About N-[(1R)-3-[[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]cyclohexyl]pyrrolidine-1-carboxamide

N-[(1R)-3-[[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]cyclohexyl]pyrrolidine-1-carboxamide (PubChem CID 145012800) has the molecular formula C28H33F3N6O2 and a molecular weight of 542.61 g/mol. Its IUPAC name is N-[(1R)-3-[[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]cyclohexyl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-3-[[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]cyclohexyl]pyrrolidine-1-carboxamide
• PubChem CID: 145012800
• Molecular Formula: C28H33F3N6O2
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.26
• IUPAC Name: N-[(1R)-3-[[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]cyclohexyl]pyrrolidine-1-carboxamide
• SMILES: CC(=O)NCc1cc(F)c(NCC2CCC[C@@H](NC(=O)N3CCCC3)C2)nc1-c1c[nH]c2c(F)cc(F)cc12
• InChI: InChI=1S/C28H33F3N6O2/c1-16(38)32-14-18-10-24(31)27(36-25(18)22-15-33-26-21(22)11-19(29)12-23(26)30)34-13-17-5-4-6-20(9-17)35-28(39)37-7-2-3-8-37/h10-12,15,17,20,33H,2-9,13-14H2,1H3,(H,32,38)(H,34,36)(H,35,39)/t17?,20-/m1/s1
• InChIKey: RMIDGDCWCZOFDM-UUSAFJCLSA-N
• XLogP: 5.06
• TPSA: 102.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-[[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]cyclohexyl]pyrrolidine-1-carboxamide?

The IUPAC name of N-[(1R)-3-[[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]cyclohexyl]pyrrolidine-1-carboxamide (CID 145012800) is N-[(1R)-3-[[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]cyclohexyl]pyrrolidine-1-carboxamide.

What is the SMILES notation for N-[(1R)-3-[[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]cyclohexyl]pyrrolidine-1-carboxamide?

The canonical SMILES for N-[(1R)-3-[[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]cyclohexyl]pyrrolidine-1-carboxamide is CC(=O)NCc1cc(F)c(NCC2CCC[C@@H](NC(=O)N3CCCC3)C2)nc1-c1c[nH]c2c(F)cc(F)cc12.

What is the InChIKey of N-[(1R)-3-[[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]cyclohexyl]pyrrolidine-1-carboxamide?

The InChIKey is RMIDGDCWCZOFDM-UUSAFJCLSA-N. The full InChI is InChI=1S/C28H33F3N6O2/c1-16(38)32-14-18-10-24(31)27(36-25(18)22-15-33-26-21(22)11-19(29)12-23(26)30)34-13-17-5-4-6-20(9-17)35-28(39)37-7-2-3-8-37/h10-12,15,17,20,33H,2-9,13-14H2,1H3,(H,32,38)(H,34,36)(H,35,39)/t17?,20-/m1/s1.

What are the key properties of N-[(1R)-3-[[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]cyclohexyl]pyrrolidine-1-carboxamide?

N-[(1R)-3-[[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]cyclohexyl]pyrrolidine-1-carboxamide has a molecular weight of 542.61 g/mol, XLogP of 5.06, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-3-[[[5-(acetamidomethyl)-6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-2-pyridinyl]amino]methyl]cyclohexyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 145012800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).