N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(6-chloropyrimidin-4-yl)-5-(hydroxymethyl)-3-methyl-1H-pyrrole-2-carboxamide

C19H18Cl2N4O3 — CID 11718730

IUPACN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(6-chloropyrimidin-4-yl)-5-(hydroxymethyl)-3-methyl-1H-pyrrole-2-carboxamide
SMILESCc1c(C(=O)N[C@H](CO)c2cccc(Cl)c2)[nH]c(CO)c1-c1cc(Cl)ncn1
InChIInChI=1S/C19H18Cl2N4O3/c1-10-17(13-6-16(21)23-9-22-13)15(8-27)24-18(10)19(28)25-14(7-26)11-3-2-4-12(20)5-11/h2-6,9,14,24,26-27H,7-8H2,1H3,(H,25,28)/t14-/m1/s1
InChIKeyJENFHTMFPYNBRC-CQSZACIVSA-N
MW421.28 g/mol
LogP3.04
Rot. Bonds6

About N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(6-chloropyrimidin-4-yl)-5-(hydroxymethyl)-3-methyl-1H-pyrrole-2-carboxamide

N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(6-chloropyrimidin-4-yl)-5-(hydroxymethyl)-3-methyl-1H-pyrrole-2-carboxamide (PubChem CID 11718730) has the molecular formula C19H18Cl2N4O3 and a molecular weight of 421.28 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(6-chloropyrimidin-4-yl)-5-(hydroxymethyl)-3-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(6-chloropyrimidin-4-yl)-5-(hydroxymethyl)-3-methyl-1H-pyrrole-2-carboxamide
PubChem CID11718730
Molecular FormulaC19H18Cl2N4O3
Molecular Weight421.28 g/mol
Exact Mass420.08
IUPAC NameN-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(6-chloropyrimidin-4-yl)-5-(hydroxymethyl)-3-methyl-1H-pyrrole-2-carboxamide
SMILESCc1c(C(=O)N[C@H](CO)c2cccc(Cl)c2)[nH]c(CO)c1-c1cc(Cl)ncn1
InChIInChI=1S/C19H18Cl2N4O3/c1-10-17(13-6-16(21)23-9-22-13)15(8-27)24-18(10)19(28)25-14(7-26)11-3-2-4-12(20)5-11/h2-6,9,14,24,26-27H,7-8H2,1H3,(H,25,28)/t14-/m1/s1
InChIKeyJENFHTMFPYNBRC-CQSZACIVSA-N
XLogP3.04
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 142942828
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-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]acetamide
CID 169452771
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(trifluoromethoxyamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-5-(hydroxymethyl)-3-methyl-4-[2-(2,2,2-trifluoroethoxyamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-(hydroxymethyl)-2-(propan-2-ylamino)pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 162053875
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-(hydroxymethyl)-5-methyl-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide;ethyl 4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 159214294
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(5-methyl-2-phenyl-4-pyridinyl)-1H-pyrrole-2-carboxamide
CID 59015807
4-(2-chloro-5-cyano-4-pyridinyl)-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-[(dimethylamino)methyl]-1H-pyrrole-2-carboxamide
CID 11641119
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(2-fluoro-5-methyl-4-pyridinyl)benzamide
CID 68513544
6-chloro-N-[1-(3-chlorophenyl)propyl]pyridine-2-carboxamide
CID 62234195
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]benzamide
CID 10410077
4-chloro-N-(2-hydroxy-1-phenylethyl)-6-methylpyridine-3-carboxamide
CID 81226919
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 58641927

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(6-chloropyrimidin-4-yl)-5-(hydroxymethyl)-3-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(6-chloropyrimidin-4-yl)-5-(hydroxymethyl)-3-methyl-1H-pyrrole-2-carboxamide (CID 11718730) is N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(6-chloropyrimidin-4-yl)-5-(hydroxymethyl)-3-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(6-chloropyrimidin-4-yl)-5-(hydroxymethyl)-3-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(6-chloropyrimidin-4-yl)-5-(hydroxymethyl)-3-methyl-1H-pyrrole-2-carboxamide is Cc1c(C(=O)N[C@H](CO)c2cccc(Cl)c2)[nH]c(CO)c1-c1cc(Cl)ncn1.
What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(6-chloropyrimidin-4-yl)-5-(hydroxymethyl)-3-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is JENFHTMFPYNBRC-CQSZACIVSA-N. The full InChI is InChI=1S/C19H18Cl2N4O3/c1-10-17(13-6-16(21)23-9-22-13)15(8-27)24-18(10)19(28)25-14(7-26)11-3-2-4-12(20)5-11/h2-6,9,14,24,26-27H,7-8H2,1H3,(H,25,28)/t14-/m1/s1.
What are the key properties of N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(6-chloropyrimidin-4-yl)-5-(hydroxymethyl)-3-methyl-1H-pyrrole-2-carboxamide?
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(6-chloropyrimidin-4-yl)-5-(hydroxymethyl)-3-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 421.28 g/mol, XLogP of 3.04, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(6-chloropyrimidin-4-yl)-5-(hydroxymethyl)-3-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 11718730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).