N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide

C29H32ClN7O2 — CID 90314829

IUPACN-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
SMILESCCCNC[C@@H](C(=O)N1CCN(c2ccnc3[nH]cc(NC(=O)c4cccnc4)c23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C29H32ClN7O2/c1-2-10-31-18-23(20-5-7-22(30)8-6-20)29(39)37-15-13-36(14-16-37)25-9-12-33-27-26(25)24(19-34-27)35-28(38)21-4-3-11-32-17-21/h3-9,11-12,17,19,23,31H,2,10,13-16,18H2,1H3,(H,33,34)(H,35,38)/t23-/m1/s1
InChIKeyWYHNOSBBDDPVBQ-HSZRJFAPSA-N
MW546.08 g/mol
LogP4.30
Rot. Bonds9

About N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide

N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide (PubChem CID 90314829) has the molecular formula C29H32ClN7O2 and a molecular weight of 546.08 g/mol. Its IUPAC name is N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
PubChem CID90314829
Molecular FormulaC29H32ClN7O2
Molecular Weight546.08 g/mol
Exact Mass545.23
IUPAC NameN-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
SMILESCCCNC[C@@H](C(=O)N1CCN(c2ccnc3[nH]cc(NC(=O)c4cccnc4)c23)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C29H32ClN7O2/c1-2-10-31-18-23(20-5-7-22(30)8-6-20)29(39)37-15-13-36(14-16-37)25-9-12-33-27-26(25)24(19-34-27)35-28(38)21-4-3-11-32-17-21/h3-9,11-12,17,19,23,31H,2,10,13-16,18H2,1H3,(H,33,34)(H,35,38)/t23-/m1/s1
InChIKeyWYHNOSBBDDPVBQ-HSZRJFAPSA-N
XLogP4.30
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.08
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-[(2S)-2-(4-chlorophenyl)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]butanamide
CID 174608257
[3-[4-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-3-oxopropyl]carbamic acid
CID 68760836
[3-oxo-3-[4-[3-(pyridin-3-ylmethylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]propyl]carbamic acid
CID 68761254
N-[2-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]-4-propan-2-ylphenyl]pyridine-3-carboxamide
CID 53311730
N-[4-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide;hydrochloride
CID 67045272
2-(4-chlorophenyl)-3-(ethylamino)-1-[4-(11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)piperazin-1-yl]propan-1-one
CID 162667716
N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide
CID 45370048
N-[2-[(4-chlorobenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 3975684
N-[5-amino-2-(4-ethylpiperazin-1-yl)phenyl]pyridine-3-carboxamide
CID 91675846
[1-[5-bromo-3-(pyridine-3-carbonylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]carbamic acid
CID 67045027
3-[[3-[(3-chlorobenzoyl)amino]-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23912976
N-[2-(azepan-1-yl)phenyl]pyridine-3-carboxamide
CID 38282179

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide (CID 90314829) is N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide is CCCNC[C@@H](C(=O)N1CCN(c2ccnc3[nH]cc(NC(=O)c4cccnc4)c23)CC1)c1ccc(Cl)cc1.
What is the InChIKey of N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide?
The InChIKey is WYHNOSBBDDPVBQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H32ClN7O2/c1-2-10-31-18-23(20-5-7-22(30)8-6-20)29(39)37-15-13-36(14-16-37)25-9-12-33-27-26(25)24(19-34-27)35-28(38)21-4-3-11-32-17-21/h3-9,11-12,17,19,23,31H,2,10,13-16,18H2,1H3,(H,33,34)(H,35,38)/t23-/m1/s1.
What are the key properties of N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide?
N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide has a molecular weight of 546.08 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2S)-2-(4-chlorophenyl)-3-(propylamino)propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 90314829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).