N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2-(4-chlorophenyl)-3-methylbutanamide

C25H23Cl2N3O — CID 158075679

IUPACN-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2-(4-chlorophenyl)-3-methylbutanamide
SMILESCc1cnc2c(c1)CC(c1cc(NC(=O)C(c3ccc(Cl)cc3)C(C)C)ccc1Cl)=N2
InChIInChI=1S/C25H23Cl2N3O/c1-14(2)23(16-4-6-18(26)7-5-16)25(31)29-19-8-9-21(27)20(12-19)22-11-17-10-15(3)13-28-24(17)30-22/h4-10,12-14,23H,11H2,1-3H3,(H,29,31)
InChIKeyFMIMXBHOSVEYMR-UHFFFAOYSA-N
MW452.39 g/mol
LogP6.75
Rot. Bonds5

About N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2-(4-chlorophenyl)-3-methylbutanamide

N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2-(4-chlorophenyl)-3-methylbutanamide (PubChem CID 158075679) has the molecular formula C25H23Cl2N3O and a molecular weight of 452.39 g/mol. Its IUPAC name is N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2-(4-chlorophenyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2-(4-chlorophenyl)-3-methylbutanamide
PubChem CID158075679
Molecular FormulaC25H23Cl2N3O
Molecular Weight452.39 g/mol
Exact Mass451.12
IUPAC NameN-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2-(4-chlorophenyl)-3-methylbutanamide
SMILESCc1cnc2c(c1)CC(c1cc(NC(=O)C(c3ccc(Cl)cc3)C(C)C)ccc1Cl)=N2
InChIInChI=1S/C25H23Cl2N3O/c1-14(2)23(16-4-6-18(26)7-5-16)25(31)29-19-8-9-21(27)20(12-19)22-11-17-10-15(3)13-28-24(17)30-22/h4-10,12-14,23H,11H2,1-3H3,(H,29,31)
InChIKeyFMIMXBHOSVEYMR-UHFFFAOYSA-N
XLogP6.75
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.39
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-dichloro-N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]benzamide
CID 147408240
3-chloro-N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]benzamide
CID 162037501
N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]morpholine-4-carboxamide
CID 158505438
N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-1H-imidazole-5-carboxamide
CID 159861957
N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2-imidazol-1-ylacetamide
CID 159741721
N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 162219096
2-chloro-5-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]benzamide
CID 43055354
propan-2-yl 2-[2-[2-chloro-5-(propan-2-yloxycarbonylamino)phenyl]-3H-pyrrolo[2,3-b]pyridin-5-yl]acetate
CID 147335776
ethyl N-[4-chloro-3-[5-(4-ethylphenyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]carbamate
CID 162107812
(2S)-2-(4-chlorophenyl)-N-(6-methoxy-3-pyridinyl)-3-methylbutanamide
CID 9210800
2-chloro-N-[4-chloro-3-[5-(trifluoromethyl)-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]benzamide
CID 161444002
2-(4-chlorophenyl)-3-methyl-N-pyridin-3-ylbutanamide
CID 46226142

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2-(4-chlorophenyl)-3-methylbutanamide?
The IUPAC name of N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2-(4-chlorophenyl)-3-methylbutanamide (CID 158075679) is N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2-(4-chlorophenyl)-3-methylbutanamide.
What is the SMILES notation for N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2-(4-chlorophenyl)-3-methylbutanamide?
The canonical SMILES for N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2-(4-chlorophenyl)-3-methylbutanamide is Cc1cnc2c(c1)CC(c1cc(NC(=O)C(c3ccc(Cl)cc3)C(C)C)ccc1Cl)=N2.
What is the InChIKey of N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2-(4-chlorophenyl)-3-methylbutanamide?
The InChIKey is FMIMXBHOSVEYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O/c1-14(2)23(16-4-6-18(26)7-5-16)25(31)29-19-8-9-21(27)20(12-19)22-11-17-10-15(3)13-28-24(17)30-22/h4-10,12-14,23H,11H2,1-3H3,(H,29,31).
What are the key properties of N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2-(4-chlorophenyl)-3-methylbutanamide?
N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2-(4-chlorophenyl)-3-methylbutanamide has a molecular weight of 452.39 g/mol, XLogP of 6.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(5-methyl-3H-pyrrolo[2,3-b]pyridin-2-yl)phenyl]-2-(4-chlorophenyl)-3-methylbutanamide is sourced from PubChem (CID 158075679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).