(2S)-2-amino-3,3-dimethyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]butanamide

C19H22N4O — CID 165404879

IUPAC(2S)-2-amino-3,3-dimethyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]butanamide
SMILESCC(C)(C)[C@H](N)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C19H22N4O/c1-19(2,3)16(20)18(24)23-13-6-4-12(5-7-13)14-8-10-21-17-15(14)9-11-22-17/h4-11,16H,20H2,1-3H3,(H,21,22)(H,23,24)/t16-/m1/s1
InChIKeyFZFORINNXBZSTD-MRXNPFEDSA-N
MW322.41 g/mol
LogP3.54
Rot. Bonds3

About (2S)-2-amino-3,3-dimethyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]butanamide

(2S)-2-amino-3,3-dimethyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]butanamide (PubChem CID 165404879) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]butanamide
PubChem CID165404879
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]butanamide
SMILESCC(C)(C)[C@H](N)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1
InChIInChI=1S/C19H22N4O/c1-19(2,3)16(20)18(24)23-13-6-4-12(5-7-13)14-8-10-21-17-15(14)9-11-22-17/h4-11,16H,20H2,1-3H3,(H,21,22)(H,23,24)/t16-/m1/s1
InChIKeyFZFORINNXBZSTD-MRXNPFEDSA-N
XLogP3.54
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-3,3-dimethyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]butanamide with MolForge

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Related Compounds

N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]acetamide
CID 11999608
1-ethyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea
CID 175807775
2-(dimethylamino)-3-phenyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]propanamide
CID 176840685
(2S)-2-amino-3,3-dimethyl-N-(4-pyridin-4-ylphenyl)butanamide
CID 175833956
4-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzoic acid
CID 69192349
(2R)-2-(cyclopropylamino)-4-methyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]pentanamide
CID 165404742
2-amino-3-cyclopropyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]prop-2-enamide
CID 175833951
1-butyl-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]urea
CID 175807595
4-(4-methylphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 57482994
(2R)-2-amino-3,3-dimethyl-N-[4-(1,3-thiazol-2-yl)phenyl]butanamide
CID 103928998
(2R)-2-amino-N-[3-methoxy-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]-4-methylpentanamide
CID 165404602
2-amino-3-(4-methoxyphenyl)-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]prop-2-enamide
CID 175833954

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]butanamide?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]butanamide (CID 165404879) is (2S)-2-amino-3,3-dimethyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]butanamide?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]butanamide is CC(C)(C)[C@H](N)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]butanamide?
The InChIKey is FZFORINNXBZSTD-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22N4O/c1-19(2,3)16(20)18(24)23-13-6-4-12(5-7-13)14-8-10-21-17-15(14)9-11-22-17/h4-11,16H,20H2,1-3H3,(H,21,22)(H,23,24)/t16-/m1/s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]butanamide?
(2S)-2-amino-3,3-dimethyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]butanamide has a molecular weight of 322.41 g/mol, XLogP of 3.54, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]butanamide is sourced from PubChem (CID 165404879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).