2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(oxolan-3-ylamino)-4-pyridinyl]pyrrole-3-carboxamide

C22H23ClN4O3 — CID 140757812

IUPAC2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(oxolan-3-ylamino)-4-pyridinyl]pyrrole-3-carboxamide
SMILESNC(=O)c1ccn(-c2ccnc(NC3CCOC3)c2)c1[C@@H](CO)c1cccc(Cl)c1
InChIInChI=1S/C22H23ClN4O3/c23-15-3-1-2-14(10-15)19(12-28)21-18(22(24)29)5-8-27(21)17-4-7-25-20(11-17)26-16-6-9-30-13-16/h1-5,7-8,10-11,16,19,28H,6,9,12-13H2,(H2,24,29)(H,25,26)/t16?,19-/m0/s1
InChIKeyJWILXOHIKUKMPB-CVMIBEPCSA-N
MW426.90 g/mol
LogP2.95
Rot. Bonds7

About 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(oxolan-3-ylamino)-4-pyridinyl]pyrrole-3-carboxamide

2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(oxolan-3-ylamino)-4-pyridinyl]pyrrole-3-carboxamide (PubChem CID 140757812) has the molecular formula C22H23ClN4O3 and a molecular weight of 426.90 g/mol. Its IUPAC name is 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(oxolan-3-ylamino)-4-pyridinyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(oxolan-3-ylamino)-4-pyridinyl]pyrrole-3-carboxamide
PubChem CID140757812
Molecular FormulaC22H23ClN4O3
Molecular Weight426.90 g/mol
Exact Mass426.15
IUPAC Name2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(oxolan-3-ylamino)-4-pyridinyl]pyrrole-3-carboxamide
SMILESNC(=O)c1ccn(-c2ccnc(NC3CCOC3)c2)c1[C@@H](CO)c1cccc(Cl)c1
InChIInChI=1S/C22H23ClN4O3/c23-15-3-1-2-14(10-15)19(12-28)21-18(22(24)29)5-8-27(21)17-4-7-25-20(11-17)26-16-6-9-30-13-16/h1-5,7-8,10-11,16,19,28H,6,9,12-13H2,(H2,24,29)(H,25,26)/t16?,19-/m0/s1
InChIKeyJWILXOHIKUKMPB-CVMIBEPCSA-N
XLogP2.95
TPSA102.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]pyrrole-3-carboxamide
CID 140757792
2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-[[(2R)-1-hydroxybutan-2-yl]amino]-4-pyridinyl]imidazole-4-carboxamide
CID 140757791
4-[(3S)-3-methylmorpholin-4-yl]-N-(oxolan-3-yl)pyridin-2-amine
CID 141312481
2-(oxan-4-ylamino)pyridine-4-carboxylic acid
CID 43610330
2-N-(oxolan-3-yl)pyridine-2,4-diamine
CID 80717438
2-[[(3S)-oxolan-3-yl]amino]pyridine-3-carboxamide
CID 139960156
4-chloro-2-(oxolan-3-ylamino)benzoic acid
CID 80716241
2-[2-amino-1-(3-chlorophenyl)ethyl]-1-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]imidazole-4-carboxamide;benzenesulfonic acid
CID 175776723
(3S)-3-(3-fluorophenyl)-4-hydroxy-1-[3-(oxolan-3-ylamino)isoquinolin-6-yl]butan-1-one
CID 160532003
1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-(oxolan-3-yl)urea
CID 115759275
2-chloro-4-(oxolan-3-ylamino)benzoic acid
CID 80715849
2-amino-3-(oxolan-3-ylamino)benzamide
CID 115546663

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(oxolan-3-ylamino)-4-pyridinyl]pyrrole-3-carboxamide?
The IUPAC name of 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(oxolan-3-ylamino)-4-pyridinyl]pyrrole-3-carboxamide (CID 140757812) is 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(oxolan-3-ylamino)-4-pyridinyl]pyrrole-3-carboxamide.
What is the SMILES notation for 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(oxolan-3-ylamino)-4-pyridinyl]pyrrole-3-carboxamide?
The canonical SMILES for 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(oxolan-3-ylamino)-4-pyridinyl]pyrrole-3-carboxamide is NC(=O)c1ccn(-c2ccnc(NC3CCOC3)c2)c1[C@@H](CO)c1cccc(Cl)c1.
What is the InChIKey of 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(oxolan-3-ylamino)-4-pyridinyl]pyrrole-3-carboxamide?
The InChIKey is JWILXOHIKUKMPB-CVMIBEPCSA-N. The full InChI is InChI=1S/C22H23ClN4O3/c23-15-3-1-2-14(10-15)19(12-28)21-18(22(24)29)5-8-27(21)17-4-7-25-20(11-17)26-16-6-9-30-13-16/h1-5,7-8,10-11,16,19,28H,6,9,12-13H2,(H2,24,29)(H,25,26)/t16?,19-/m0/s1.
What are the key properties of 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(oxolan-3-ylamino)-4-pyridinyl]pyrrole-3-carboxamide?
2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(oxolan-3-ylamino)-4-pyridinyl]pyrrole-3-carboxamide has a molecular weight of 426.90 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1-[2-(oxolan-3-ylamino)-4-pyridinyl]pyrrole-3-carboxamide is sourced from PubChem (CID 140757812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).