4,6-dichloro-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]pyridine-2-carboxamide

C23H24Cl2N4O2 — CID 87329161

IUPAC4,6-dichloro-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]pyridine-2-carboxamide
SMILESCN(C(=O)c1cc(Cl)cc(Cl)n1)[C@H](CCNC(=O)c1cccn1C)Cc1ccccc1
InChIInChI=1S/C23H24Cl2N4O2/c1-28-12-6-9-20(28)22(30)26-11-10-18(13-16-7-4-3-5-8-16)29(2)23(31)19-14-17(24)15-21(25)27-19/h3-9,12,14-15,18H,10-11,13H2,1-2H3,(H,26,30)/t18-/m1/s1
InChIKeyWVTCMYCRNUNPDW-GOSISDBHSA-N
MW459.38 g/mol
LogP4.23
Rot. Bonds8

About 4,6-dichloro-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]pyridine-2-carboxamide

4,6-dichloro-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]pyridine-2-carboxamide (PubChem CID 87329161) has the molecular formula C23H24Cl2N4O2 and a molecular weight of 459.38 g/mol. Its IUPAC name is 4,6-dichloro-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4,6-dichloro-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]pyridine-2-carboxamide
PubChem CID87329161
Molecular FormulaC23H24Cl2N4O2
Molecular Weight459.38 g/mol
Exact Mass458.13
IUPAC Name4,6-dichloro-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]pyridine-2-carboxamide
SMILESCN(C(=O)c1cc(Cl)cc(Cl)n1)[C@H](CCNC(=O)c1cccn1C)Cc1ccccc1
InChIInChI=1S/C23H24Cl2N4O2/c1-28-12-6-9-20(28)22(30)26-11-10-18(13-16-7-4-3-5-8-16)29(2)23(31)19-14-17(24)15-21(25)27-19/h3-9,12,14-15,18H,10-11,13H2,1-2H3,(H,26,30)/t18-/m1/s1
InChIKeyWVTCMYCRNUNPDW-GOSISDBHSA-N
XLogP4.23
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]pyridine-2-carboxamide?
The IUPAC name of 4,6-dichloro-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]pyridine-2-carboxamide (CID 87329161) is 4,6-dichloro-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for 4,6-dichloro-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]pyridine-2-carboxamide?
The canonical SMILES for 4,6-dichloro-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]pyridine-2-carboxamide is CN(C(=O)c1cc(Cl)cc(Cl)n1)[C@H](CCNC(=O)c1cccn1C)Cc1ccccc1.
What is the InChIKey of 4,6-dichloro-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]pyridine-2-carboxamide?
The InChIKey is WVTCMYCRNUNPDW-GOSISDBHSA-N. The full InChI is InChI=1S/C23H24Cl2N4O2/c1-28-12-6-9-20(28)22(30)26-11-10-18(13-16-7-4-3-5-8-16)29(2)23(31)19-14-17(24)15-21(25)27-19/h3-9,12,14-15,18H,10-11,13H2,1-2H3,(H,26,30)/t18-/m1/s1.
What are the key properties of 4,6-dichloro-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]pyridine-2-carboxamide?
4,6-dichloro-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]pyridine-2-carboxamide has a molecular weight of 459.38 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-N-methyl-N-[(2S)-4-[(1-methylpyrrole-2-carbonyl)amino]-1-phenylbutan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 87329161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).