(2R)-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2-(cyclopropylmethylamino)-4-methylpentanamide

C29H32N4O3S — CID 165404778

IUPAC(2R)-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2-(cyclopropylmethylamino)-4-methylpentanamide
SMILESCC(C)C[C@@H](NCC1CC1)C(=O)Nc1ccc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H32N4O3S/c1-20(2)18-27(31-19-21-8-9-21)29(34)32-23-12-10-22(11-13-23)25-14-16-30-28-26(25)15-17-33(28)37(35,36)24-6-4-3-5-7-24/h3-7,10-17,20-21,27,31H,8-9,18-19H2,1-2H3,(H,32,34)/t27-/m1/s1
InChIKeyNNSMEBHONRISMZ-HHHXNRCGSA-N
MW516.67 g/mol
LogP5.29
Rot. Bonds10

About (2R)-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2-(cyclopropylmethylamino)-4-methylpentanamide

(2R)-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2-(cyclopropylmethylamino)-4-methylpentanamide (PubChem CID 165404778) has the molecular formula C29H32N4O3S and a molecular weight of 516.67 g/mol. Its IUPAC name is (2R)-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2-(cyclopropylmethylamino)-4-methylpentanamide.

Molecular Properties

Compound Name(2R)-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2-(cyclopropylmethylamino)-4-methylpentanamide
PubChem CID165404778
Molecular FormulaC29H32N4O3S
Molecular Weight516.67 g/mol
Exact Mass516.22
IUPAC Name(2R)-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2-(cyclopropylmethylamino)-4-methylpentanamide
SMILESCC(C)C[C@@H](NCC1CC1)C(=O)Nc1ccc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H32N4O3S/c1-20(2)18-27(31-19-21-8-9-21)29(34)32-23-12-10-22(11-13-23)25-14-16-30-28-26(25)15-17-33(28)37(35,36)24-6-4-3-5-7-24/h3-7,10-17,20-21,27,31H,8-9,18-19H2,1-2H3,(H,32,34)/t27-/m1/s1
InChIKeyNNSMEBHONRISMZ-HHHXNRCGSA-N
XLogP5.29
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.67
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(2R,3R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 165404824
tert-butyl N-[(2R)-1-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]anilino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 165404855
N-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]phenyl]acetamide
CID 117074121
1-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-oxazol-4-yl]phenyl]-3-phenylurea
CID 68997056
3-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]benzoic acid
CID 58896785
(2R)-2-(cyclopropylamino)-4-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]pentanamide
CID 165404742
tert-butyl N-[(2S)-1-anilino-3-[3-fluoro-4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxopropan-2-yl]carbamate
CID 135273360
1-(benzenesulfonyl)-4-chloro-5-phenylpyrrolo[2,3-b]pyridine
CID 68762479
6-[2-amino-5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-pyridinyl]-N,N-dimethylpyridine-3-carboxamide
CID 147113539
1-ethyl-3-[4-[2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-1,3-thiazol-4-yl]phenyl]urea
CID 68995209
tert-butyl N-[5-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-4-bromothiophen-2-yl]carbamate
CID 73014121
4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-amine
CID 162761045

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2-(cyclopropylmethylamino)-4-methylpentanamide?
The IUPAC name of (2R)-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2-(cyclopropylmethylamino)-4-methylpentanamide (CID 165404778) is (2R)-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2-(cyclopropylmethylamino)-4-methylpentanamide.
What is the SMILES notation for (2R)-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2-(cyclopropylmethylamino)-4-methylpentanamide?
The canonical SMILES for (2R)-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2-(cyclopropylmethylamino)-4-methylpentanamide is CC(C)C[C@@H](NCC1CC1)C(=O)Nc1ccc(-c2ccnc3c2ccn3S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (2R)-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2-(cyclopropylmethylamino)-4-methylpentanamide?
The InChIKey is NNSMEBHONRISMZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H32N4O3S/c1-20(2)18-27(31-19-21-8-9-21)29(34)32-23-12-10-22(11-13-23)25-14-16-30-28-26(25)15-17-33(28)37(35,36)24-6-4-3-5-7-24/h3-7,10-17,20-21,27,31H,8-9,18-19H2,1-2H3,(H,32,34)/t27-/m1/s1.
What are the key properties of (2R)-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2-(cyclopropylmethylamino)-4-methylpentanamide?
(2R)-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2-(cyclopropylmethylamino)-4-methylpentanamide has a molecular weight of 516.67 g/mol, XLogP of 5.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2-(cyclopropylmethylamino)-4-methylpentanamide is sourced from PubChem (CID 165404778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).