N-[2-hydroxy-1-(3-methylphenyl)ethyl]-1-[5-methyl-2-(oxolan-3-ylamino)-4-pyridinyl]pyrrole-3-carboxamide

C24H28N4O3 — CID 145213516

IUPACN-[2-hydroxy-1-(3-methylphenyl)ethyl]-1-[5-methyl-2-(oxolan-3-ylamino)-4-pyridinyl]pyrrole-3-carboxamide
SMILESCc1cccc(C(CO)NC(=O)c2ccn(-c3cc(NC4CCOC4)ncc3C)c2)c1
InChIInChI=1S/C24H28N4O3/c1-16-4-3-5-18(10-16)21(14-29)27-24(30)19-6-8-28(13-19)22-11-23(25-12-17(22)2)26-20-7-9-31-15-20/h3-6,8,10-13,20-21,29H,7,9,14-15H2,1-2H3,(H,25,26)(H,27,30)
InChIKeyLZUSUBQSZWERLI-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.15
Rot. Bonds7

About N-[2-hydroxy-1-(3-methylphenyl)ethyl]-1-[5-methyl-2-(oxolan-3-ylamino)-4-pyridinyl]pyrrole-3-carboxamide

N-[2-hydroxy-1-(3-methylphenyl)ethyl]-1-[5-methyl-2-(oxolan-3-ylamino)-4-pyridinyl]pyrrole-3-carboxamide (PubChem CID 145213516) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[2-hydroxy-1-(3-methylphenyl)ethyl]-1-[5-methyl-2-(oxolan-3-ylamino)-4-pyridinyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-1-(3-methylphenyl)ethyl]-1-[5-methyl-2-(oxolan-3-ylamino)-4-pyridinyl]pyrrole-3-carboxamide
PubChem CID145213516
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC NameN-[2-hydroxy-1-(3-methylphenyl)ethyl]-1-[5-methyl-2-(oxolan-3-ylamino)-4-pyridinyl]pyrrole-3-carboxamide
SMILESCc1cccc(C(CO)NC(=O)c2ccn(-c3cc(NC4CCOC4)ncc3C)c2)c1
InChIInChI=1S/C24H28N4O3/c1-16-4-3-5-18(10-16)21(14-29)27-24(30)19-6-8-28(13-19)22-11-23(25-12-17(22)2)26-20-7-9-31-15-20/h3-6,8,10-13,20-21,29H,7,9,14-15H2,1-2H3,(H,25,26)(H,27,30)
InChIKeyLZUSUBQSZWERLI-UHFFFAOYSA-N
XLogP3.15
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-1-(3-methylphenyl)ethyl]-1-[5-methyl-2-(oxolan-3-ylamino)-4-pyridinyl]pyrrole-3-carboxamide?
The IUPAC name of N-[2-hydroxy-1-(3-methylphenyl)ethyl]-1-[5-methyl-2-(oxolan-3-ylamino)-4-pyridinyl]pyrrole-3-carboxamide (CID 145213516) is N-[2-hydroxy-1-(3-methylphenyl)ethyl]-1-[5-methyl-2-(oxolan-3-ylamino)-4-pyridinyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-hydroxy-1-(3-methylphenyl)ethyl]-1-[5-methyl-2-(oxolan-3-ylamino)-4-pyridinyl]pyrrole-3-carboxamide?
The canonical SMILES for N-[2-hydroxy-1-(3-methylphenyl)ethyl]-1-[5-methyl-2-(oxolan-3-ylamino)-4-pyridinyl]pyrrole-3-carboxamide is Cc1cccc(C(CO)NC(=O)c2ccn(-c3cc(NC4CCOC4)ncc3C)c2)c1.
What is the InChIKey of N-[2-hydroxy-1-(3-methylphenyl)ethyl]-1-[5-methyl-2-(oxolan-3-ylamino)-4-pyridinyl]pyrrole-3-carboxamide?
The InChIKey is LZUSUBQSZWERLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-16-4-3-5-18(10-16)21(14-29)27-24(30)19-6-8-28(13-19)22-11-23(25-12-17(22)2)26-20-7-9-31-15-20/h3-6,8,10-13,20-21,29H,7,9,14-15H2,1-2H3,(H,25,26)(H,27,30).
What are the key properties of N-[2-hydroxy-1-(3-methylphenyl)ethyl]-1-[5-methyl-2-(oxolan-3-ylamino)-4-pyridinyl]pyrrole-3-carboxamide?
N-[2-hydroxy-1-(3-methylphenyl)ethyl]-1-[5-methyl-2-(oxolan-3-ylamino)-4-pyridinyl]pyrrole-3-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-1-(3-methylphenyl)ethyl]-1-[5-methyl-2-(oxolan-3-ylamino)-4-pyridinyl]pyrrole-3-carboxamide is sourced from PubChem (CID 145213516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).