N-[2-amino-1-(3-chlorophenyl)ethyl]-4-[5-methyl-2-(oxan-4-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide

C24H28ClN5O2 — CID 178057058

IUPACN-[2-amino-1-(3-chlorophenyl)ethyl]-4-[5-methyl-2-(oxan-4-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
SMILESCc1cnc(NC2CCOCC2)cc1-c1c[nH]c(C(=O)NC(CN)c2cccc(Cl)c2)c1
InChIInChI=1S/C24H28ClN5O2/c1-15-13-28-23(29-19-5-7-32-8-6-19)11-20(15)17-10-21(27-14-17)24(31)30-22(12-26)16-3-2-4-18(25)9-16/h2-4,9-11,13-14,19,22,27H,5-8,12,26H2,1H3,(H,28,29)(H,30,31)
InChIKeyJXTIVDQRKHQMJE-UHFFFAOYSA-N
MW453.97 g/mol
LogP4.06
Rot. Bonds7

About N-[2-amino-1-(3-chlorophenyl)ethyl]-4-[5-methyl-2-(oxan-4-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide

N-[2-amino-1-(3-chlorophenyl)ethyl]-4-[5-methyl-2-(oxan-4-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide (PubChem CID 178057058) has the molecular formula C24H28ClN5O2 and a molecular weight of 453.97 g/mol. Its IUPAC name is N-[2-amino-1-(3-chlorophenyl)ethyl]-4-[5-methyl-2-(oxan-4-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-amino-1-(3-chlorophenyl)ethyl]-4-[5-methyl-2-(oxan-4-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
PubChem CID178057058
Molecular FormulaC24H28ClN5O2
Molecular Weight453.97 g/mol
Exact Mass453.19
IUPAC NameN-[2-amino-1-(3-chlorophenyl)ethyl]-4-[5-methyl-2-(oxan-4-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
SMILESCc1cnc(NC2CCOCC2)cc1-c1c[nH]c(C(=O)NC(CN)c2cccc(Cl)c2)c1
InChIInChI=1S/C24H28ClN5O2/c1-15-13-28-23(29-19-5-7-32-8-6-19)11-20(15)17-10-21(27-14-17)24(31)30-22(12-26)16-3-2-4-18(25)9-16/h2-4,9-11,13-14,19,22,27H,5-8,12,26H2,1H3,(H,28,29)(H,30,31)
InChIKeyJXTIVDQRKHQMJE-UHFFFAOYSA-N
XLogP4.06
TPSA105.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-amino-1-(3-chloro-5-fluorophenyl)ethyl]-4-[5-chloro-2-(oxan-4-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 178056958
N-[2-amino-1-(3-methylphenyl)ethyl]-3-[5-methyl-2-(oxan-4-ylamino)-4-pyridinyl]-1H-1,2,4-triazole-5-carboxamide
CID 178057051
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-[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)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 11696543
N-[2-amino-1-(3-chlorophenyl)ethyl]-4-[2-(1-benzofuran-5-ylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethane
CID 178057018
[2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] pyrrolidine-3-carboxylate
CID 137375266
4-[5-chloro-2-(1,2-dideuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
CID 176610472
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(1,1,1,2-tetradeuteriopropan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 176610459
N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide
CID 134220716
(2S,3S)-2-amino-5-(3-chlorophenyl)-5-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]-2,3-dimethylpentanoic acid
CID 152521388

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-(3-chlorophenyl)ethyl]-4-[5-methyl-2-(oxan-4-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[2-amino-1-(3-chlorophenyl)ethyl]-4-[5-methyl-2-(oxan-4-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide (CID 178057058) is N-[2-amino-1-(3-chlorophenyl)ethyl]-4-[5-methyl-2-(oxan-4-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-amino-1-(3-chlorophenyl)ethyl]-4-[5-methyl-2-(oxan-4-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[2-amino-1-(3-chlorophenyl)ethyl]-4-[5-methyl-2-(oxan-4-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide is Cc1cnc(NC2CCOCC2)cc1-c1c[nH]c(C(=O)NC(CN)c2cccc(Cl)c2)c1.
What is the InChIKey of N-[2-amino-1-(3-chlorophenyl)ethyl]-4-[5-methyl-2-(oxan-4-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide?
The InChIKey is JXTIVDQRKHQMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O2/c1-15-13-28-23(29-19-5-7-32-8-6-19)11-20(15)17-10-21(27-14-17)24(31)30-22(12-26)16-3-2-4-18(25)9-16/h2-4,9-11,13-14,19,22,27H,5-8,12,26H2,1H3,(H,28,29)(H,30,31).
What are the key properties of N-[2-amino-1-(3-chlorophenyl)ethyl]-4-[5-methyl-2-(oxan-4-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide?
N-[2-amino-1-(3-chlorophenyl)ethyl]-4-[5-methyl-2-(oxan-4-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide has a molecular weight of 453.97 g/mol, XLogP of 4.06, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-(3-chlorophenyl)ethyl]-4-[5-methyl-2-(oxan-4-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 178057058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).