4-(2-chloro-5-cyano-4-pyridinyl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-[(dimethylamino)methyl]-1H-pyrrole-2-carboxamide

C22H21Cl2N5O2 — CID 11641119

IUPAC4-(2-chloro-5-cyano-4-pyridinyl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-[(dimethylamino)methyl]-1H-pyrrole-2-carboxamide
SMILESCN(C)Cc1c(-c2cc(Cl)ncc2C#N)c[nH]c1C(=O)N[C@H](CO)c1cccc(Cl)c1
InChIInChI=1S/C22H21Cl2N5O2/c1-29(2)11-18-17(16-7-20(24)26-9-14(16)8-25)10-27-21(18)22(31)28-19(12-30)13-4-3-5-15(23)6-13/h3-7,9-10,19,27,30H,11-12H2,1-2H3,(H,28,31)/t19-/m1/s1
InChIKeyJVKNZVXGOPDPAZ-LJQANCHMSA-N
MW458.35 g/mol
LogP3.78
Rot. Bonds7

About 4-(2-chloro-5-cyano-4-pyridinyl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-[(dimethylamino)methyl]-1H-pyrrole-2-carboxamide

4-(2-chloro-5-cyano-4-pyridinyl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-[(dimethylamino)methyl]-1H-pyrrole-2-carboxamide (PubChem CID 11641119) has the molecular formula C22H21Cl2N5O2 and a molecular weight of 458.35 g/mol. Its IUPAC name is 4-(2-chloro-5-cyano-4-pyridinyl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-[(dimethylamino)methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(2-chloro-5-cyano-4-pyridinyl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-[(dimethylamino)methyl]-1H-pyrrole-2-carboxamide
PubChem CID11641119
Molecular FormulaC22H21Cl2N5O2
Molecular Weight458.35 g/mol
Exact Mass457.11
IUPAC Name4-(2-chloro-5-cyano-4-pyridinyl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-[(dimethylamino)methyl]-1H-pyrrole-2-carboxamide
SMILESCN(C)Cc1c(-c2cc(Cl)ncc2C#N)c[nH]c1C(=O)N[C@H](CO)c1cccc(Cl)c1
InChIInChI=1S/C22H21Cl2N5O2/c1-29(2)11-18-17(16-7-20(24)26-9-14(16)8-25)10-27-21(18)22(31)28-19(12-30)13-4-3-5-15(23)6-13/h3-7,9-10,19,27,30H,11-12H2,1-2H3,(H,28,31)/t19-/m1/s1
InChIKeyJVKNZVXGOPDPAZ-LJQANCHMSA-N
XLogP3.78
TPSA105.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-anilino-1,3,5-triazin-2-yl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-methyl-1H-pyrrole-2-carboxamide
CID 10456344
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(6-chloropyrimidin-4-yl)-5-(hydroxymethyl)-3-methyl-1H-pyrrole-2-carboxamide
CID 11718730
N-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]acetamide
CID 169452771
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(5-methyl-2-phenyl-4-pyridinyl)-1H-pyrrole-2-carboxamide
CID 59015807
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-fluoro-5-methyl-4-pyridinyl)benzamide
CID 68513544
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 58641927
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 139514473
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]benzamide
CID 10410077
4-[2-amino-5-(3-cyano-1-methylpyrazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045898
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 155562528
6-chloro-N-[1-(3-chlorophenyl)propyl]pyridine-2-carboxamide
CID 62234195
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(2-methylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 75034278

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-cyano-4-pyridinyl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-[(dimethylamino)methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(2-chloro-5-cyano-4-pyridinyl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-[(dimethylamino)methyl]-1H-pyrrole-2-carboxamide (CID 11641119) is 4-(2-chloro-5-cyano-4-pyridinyl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-[(dimethylamino)methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(2-chloro-5-cyano-4-pyridinyl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-[(dimethylamino)methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(2-chloro-5-cyano-4-pyridinyl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-[(dimethylamino)methyl]-1H-pyrrole-2-carboxamide is CN(C)Cc1c(-c2cc(Cl)ncc2C#N)c[nH]c1C(=O)N[C@H](CO)c1cccc(Cl)c1.
What is the InChIKey of 4-(2-chloro-5-cyano-4-pyridinyl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-[(dimethylamino)methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is JVKNZVXGOPDPAZ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H21Cl2N5O2/c1-29(2)11-18-17(16-7-20(24)26-9-14(16)8-25)10-27-21(18)22(31)28-19(12-30)13-4-3-5-15(23)6-13/h3-7,9-10,19,27,30H,11-12H2,1-2H3,(H,28,31)/t19-/m1/s1.
What are the key properties of 4-(2-chloro-5-cyano-4-pyridinyl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-[(dimethylamino)methyl]-1H-pyrrole-2-carboxamide?
4-(2-chloro-5-cyano-4-pyridinyl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-[(dimethylamino)methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 458.35 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-cyano-4-pyridinyl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-[(dimethylamino)methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 11641119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).