N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-3-carboxamide

C29H28F2N4O2 — CID 59762317

About N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-3-carboxamide

N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-3-carboxamide (PubChem CID 59762317) has the molecular formula C29H28F2N4O2 and a molecular weight of 502.57 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-3-carboxamide
• PubChem CID: 59762317
• Molecular Formula: C29H28F2N4O2
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.22
• IUPAC Name: N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-3-carboxamide
• SMILES: CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(C3=N[C@@H](C)CO3)cc2n1Cc1cccnc1
• InChI: InChI=1S/C29H28F2N4O2/c1-17(2)27-26(28(36)33-14-19-6-9-23(30)24(31)11-19)22-8-7-21(29-34-18(3)16-37-29)12-25(22)35(27)15-20-5-4-10-32-13-20/h4-13,17-18H,14-16H2,1-3H3,(H,33,36)/t18-/m0/s1
• InChIKey: PFSBONPFPBEEMX-SFHVURJKSA-N
• XLogP: 5.58
• TPSA: 68.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-3-carboxamide?

The IUPAC name of N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-3-carboxamide (CID 59762317) is N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-3-carboxamide.

What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-3-carboxamide?

The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-3-carboxamide is CC(C)c1c(C(=O)NCc2ccc(F)c(F)c2)c2ccc(C3=N[C@@H](C)CO3)cc2n1Cc1cccnc1.

What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-3-carboxamide?

The InChIKey is PFSBONPFPBEEMX-SFHVURJKSA-N. The full InChI is InChI=1S/C29H28F2N4O2/c1-17(2)27-26(28(36)33-14-19-6-9-23(30)24(31)11-19)22-8-7-21(29-34-18(3)16-37-29)12-25(22)35(27)15-20-5-4-10-32-13-20/h4-13,17-18H,14-16H2,1-3H3,(H,33,36)/t18-/m0/s1.

What are the key properties of N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-3-carboxamide?

N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-3-carboxamide has a molecular weight of 502.57 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-difluorophenyl)methyl]-6-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]-2-propan-2-yl-1-(pyridin-3-ylmethyl)indole-3-carboxamide is sourced from PubChem (CID 59762317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).