N-[4-[4-[[4-[2-(hydroxymethyl)pyrrolidin-1-yl]benzoyl]amino]anilino]phenyl]-1-methylpyrrole-2-carboxamide

C30H31N5O3 — CID 71009266

IUPACN-[4-[4-[[4-[2-(hydroxymethyl)pyrrolidin-1-yl]benzoyl]amino]anilino]phenyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)Nc1ccc(Nc2ccc(NC(=O)c3ccc(N4CCCC4CO)cc3)cc2)cc1
InChIInChI=1S/C30H31N5O3/c1-34-18-3-5-28(34)30(38)33-25-14-10-23(11-15-25)31-22-8-12-24(13-9-22)32-29(37)21-6-16-26(17-7-21)35-19-2-4-27(35)20-36/h3,5-18,27,31,36H,2,4,19-20H2,1H3,(H,32,37)(H,33,38)
InChIKeyIYGDRQPPNIROAR-UHFFFAOYSA-N
MW509.61 g/mol
LogP5.23
Rot. Bonds8

About N-[4-[4-[[4-[2-(hydroxymethyl)pyrrolidin-1-yl]benzoyl]amino]anilino]phenyl]-1-methylpyrrole-2-carboxamide

N-[4-[4-[[4-[2-(hydroxymethyl)pyrrolidin-1-yl]benzoyl]amino]anilino]phenyl]-1-methylpyrrole-2-carboxamide (PubChem CID 71009266) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is N-[4-[4-[[4-[2-(hydroxymethyl)pyrrolidin-1-yl]benzoyl]amino]anilino]phenyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[[4-[2-(hydroxymethyl)pyrrolidin-1-yl]benzoyl]amino]anilino]phenyl]-1-methylpyrrole-2-carboxamide
PubChem CID71009266
Molecular FormulaC30H31N5O3
Molecular Weight509.61 g/mol
Exact Mass509.24
IUPAC NameN-[4-[4-[[4-[2-(hydroxymethyl)pyrrolidin-1-yl]benzoyl]amino]anilino]phenyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)Nc1ccc(Nc2ccc(NC(=O)c3ccc(N4CCCC4CO)cc3)cc2)cc1
InChIInChI=1S/C30H31N5O3/c1-34-18-3-5-28(34)30(38)33-25-14-10-23(11-15-25)31-22-8-12-24(13-9-22)32-29(37)21-6-16-26(17-7-21)35-19-2-4-27(35)20-36/h3,5-18,27,31,36H,2,4,19-20H2,1H3,(H,32,37)(H,33,38)
InChIKeyIYGDRQPPNIROAR-UHFFFAOYSA-N
XLogP5.23
TPSA98.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-methyl-N-[4-[4-(methylamino)anilino]phenyl]pyrrole-2-carboxamide
CID 139398325
N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]-N-(1-methylpyrrole-2-carbonyl)anilino]phenyl]-1-methylpyrrole-2-carboxamide
CID 71040952
N-[4-(2-ethylpiperidin-1-yl)phenyl]-4-(1-methylpyrrole-2-carbonyl)piperazine-1-carboxamide
CID 66584478
N-[4-[2-cyano-4-[4-(4-hydroxypiperidin-1-yl)anilino]anilino]phenyl]-1-methylpyrrole-2-carboxamide
CID 67113193
N-[4-(2,3-dihydroindol-1-yl)phenyl]-1-methylpyrrole-2-carboxamide
CID 55882184
1-methyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrrole-2-carboxamide
CID 78875733
N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-3-carboxamide
CID 67114265
N-[4-(butylsulfonylamino)phenyl]-1-methylpyrrole-2-carboxamide
CID 71874430
N-[4-(2-ethylpiperidin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 112985450
N-[4-(2-ethylpiperidin-1-yl)phenyl]-3-methoxybenzamide
CID 112985435
4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]benzenesulfonic acid
CID 91451326
N-[4-(4-aminoanilino)phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide
CID 67112995

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[4-[2-(hydroxymethyl)pyrrolidin-1-yl]benzoyl]amino]anilino]phenyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[4-[4-[[4-[2-(hydroxymethyl)pyrrolidin-1-yl]benzoyl]amino]anilino]phenyl]-1-methylpyrrole-2-carboxamide (CID 71009266) is N-[4-[4-[[4-[2-(hydroxymethyl)pyrrolidin-1-yl]benzoyl]amino]anilino]phenyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[4-[4-[[4-[2-(hydroxymethyl)pyrrolidin-1-yl]benzoyl]amino]anilino]phenyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[4-[4-[[4-[2-(hydroxymethyl)pyrrolidin-1-yl]benzoyl]amino]anilino]phenyl]-1-methylpyrrole-2-carboxamide is Cn1cccc1C(=O)Nc1ccc(Nc2ccc(NC(=O)c3ccc(N4CCCC4CO)cc3)cc2)cc1.
What is the InChIKey of N-[4-[4-[[4-[2-(hydroxymethyl)pyrrolidin-1-yl]benzoyl]amino]anilino]phenyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is IYGDRQPPNIROAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3/c1-34-18-3-5-28(34)30(38)33-25-14-10-23(11-15-25)31-22-8-12-24(13-9-22)32-29(37)21-6-16-26(17-7-21)35-19-2-4-27(35)20-36/h3,5-18,27,31,36H,2,4,19-20H2,1H3,(H,32,37)(H,33,38).
What are the key properties of N-[4-[4-[[4-[2-(hydroxymethyl)pyrrolidin-1-yl]benzoyl]amino]anilino]phenyl]-1-methylpyrrole-2-carboxamide?
N-[4-[4-[[4-[2-(hydroxymethyl)pyrrolidin-1-yl]benzoyl]amino]anilino]phenyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 509.61 g/mol, XLogP of 5.23, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[4-[2-(hydroxymethyl)pyrrolidin-1-yl]benzoyl]amino]anilino]phenyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 71009266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).