N-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide

C22H26N4O2 — CID 11696543

IUPACN-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
SMILESCc1cnc(NC(C)C)cc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1
InChIInChI=1S/C22H26N4O2/c1-14(2)25-21-10-18(15(3)11-24-21)17-9-19(23-12-17)22(28)26-20(13-27)16-7-5-4-6-8-16/h4-12,14,20,23,27H,13H2,1-3H3,(H,24,25)(H,26,28)/t20-/m1/s1
InChIKeyDGPJBGBLTUIUHL-HXUWFJFHSA-N
MW378.48 g/mol
LogP3.67
Rot. Bonds7

About N-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide

N-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide (PubChem CID 11696543) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is N-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
PubChem CID11696543
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC NameN-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
SMILESCc1cnc(NC(C)C)cc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1
InChIInChI=1S/C22H26N4O2/c1-14(2)25-21-10-18(15(3)11-24-21)17-9-19(23-12-17)22(28)26-20(13-27)16-7-5-4-6-8-16/h4-12,14,20,23,27H,13H2,1-3H3,(H,24,25)(H,26,28)/t20-/m1/s1
InChIKeyDGPJBGBLTUIUHL-HXUWFJFHSA-N
XLogP3.67
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 58641927
N-[(2S)-1-hydroxybut-3-en-2-yl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 134405180
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(5-methyl-2-phenyl-4-pyridinyl)-1H-pyrrole-2-carboxamide
CID 59015807
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]benzamide
CID 10410077
4-(2-acetamido-5-methylpyrimidin-4-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 91899294
N-(2-hydroxy-1-phenylethyl)-4-[2-(2-hydroxypropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 90825766
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
4-[5-chloro-2-(2-deuteriopropan-2-ylamino)-4-pyridinyl]-N-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
CID 176610475
4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-N-(2-hydroxy-1-phenylethyl)-1H-pyrrole-2-carboxamide
CID 20729544
4-[2-[[(2S)-butan-2-yl]amino]-5-methyl-4-pyridinyl]-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide;chlorobenzene
CID 143141626
(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-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide (CID 11696543) is N-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide is Cc1cnc(NC(C)C)cc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1.
What is the InChIKey of N-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide?
The InChIKey is DGPJBGBLTUIUHL-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-14(2)25-21-10-18(15(3)11-24-21)17-9-19(23-12-17)22(28)26-20(13-27)16-7-5-4-6-8-16/h4-12,14,20,23,27H,13H2,1-3H3,(H,24,25)(H,26,28)/t20-/m1/s1.
What are the key properties of N-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide?
N-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide has a molecular weight of 378.48 g/mol, XLogP of 3.67, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-hydroxy-1-phenylethyl]-4-[5-methyl-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 11696543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).