N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide

C28H25ClF3N3O2 — CID 148734334

IUPACN-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide
SMILESCn1c(-c2ccc(Cl)cc2)cc2cc(CC(=O)c3cc(CNC(=O)C(C)(C)F)cnc3C(F)F)ccc21
InChIInChI=1S/C28H25ClF3N3O2/c1-28(2,32)27(37)34-15-17-11-21(25(26(30)31)33-14-17)24(36)12-16-4-9-22-19(10-16)13-23(35(22)3)18-5-7-20(29)8-6-18/h4-11,13-14,26H,12,15H2,1-3H3,(H,34,37)
InChIKeyOBPBTBGDVQVYDU-UHFFFAOYSA-N
MW527.97 g/mol
LogP6.62
Rot. Bonds8

About N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide

N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide (PubChem CID 148734334) has the molecular formula C28H25ClF3N3O2 and a molecular weight of 527.97 g/mol. Its IUPAC name is N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide.

Molecular Properties

Compound NameN-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide
PubChem CID148734334
Molecular FormulaC28H25ClF3N3O2
Molecular Weight527.97 g/mol
Exact Mass527.16
IUPAC NameN-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide
SMILESCn1c(-c2ccc(Cl)cc2)cc2cc(CC(=O)c3cc(CNC(=O)C(C)(C)F)cnc3C(F)F)ccc21
InChIInChI=1S/C28H25ClF3N3O2/c1-28(2,32)27(37)34-15-17-11-21(25(26(30)31)33-14-17)24(36)12-16-4-9-22-19(10-16)13-23(35(22)3)18-5-7-20(29)8-6-18/h4-11,13-14,26H,12,15H2,1-3H3,(H,34,37)
InChIKeyOBPBTBGDVQVYDU-UHFFFAOYSA-N
XLogP6.62
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.97
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide?
The IUPAC name of N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide (CID 148734334) is N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide.
What is the SMILES notation for N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide?
The canonical SMILES for N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide is Cn1c(-c2ccc(Cl)cc2)cc2cc(CC(=O)c3cc(CNC(=O)C(C)(C)F)cnc3C(F)F)ccc21.
What is the InChIKey of N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide?
The InChIKey is OBPBTBGDVQVYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3N3O2/c1-28(2,32)27(37)34-15-17-11-21(25(26(30)31)33-14-17)24(36)12-16-4-9-22-19(10-16)13-23(35(22)3)18-5-7-20(29)8-6-18/h4-11,13-14,26H,12,15H2,1-3H3,(H,34,37).
What are the key properties of N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide?
N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide has a molecular weight of 527.97 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[2-(4-chlorophenyl)-1-methylindol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]methyl]-2-fluoro-2-methylpropanamide is sourced from PubChem (CID 148734334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).