N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-3-carboxamide

C27H31N5O — CID 86290636

IUPACN-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-3-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3c(C)cc(C(=O)NCc4ccc(CN)cc4)c3C)cc2)c1
InChIInChI=1S/C27H31N5O/c1-19-14-30-31(16-19)17-24-8-10-25(11-9-24)18-32-20(2)12-26(21(32)3)27(33)29-15-23-6-4-22(13-28)5-7-23/h4-12,14,16H,13,15,17-18,28H2,1-3H3,(H,29,33)
InChIKeyZQYKZHHAAMTVKK-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.10
Rot. Bonds8

About N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-3-carboxamide

N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-3-carboxamide (PubChem CID 86290636) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-3-carboxamide
PubChem CID86290636
Molecular FormulaC27H31N5O
Molecular Weight441.58 g/mol
Exact Mass441.25
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-3-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3c(C)cc(C(=O)NCc4ccc(CN)cc4)c3C)cc2)c1
InChIInChI=1S/C27H31N5O/c1-19-14-30-31(16-19)17-24-8-10-25(11-9-24)18-32-20(2)12-26(21(32)3)27(33)29-15-23-6-4-22(13-28)5-7-23/h4-12,14,16H,13,15,17-18,28H2,1-3H3,(H,29,33)
InChIKeyZQYKZHHAAMTVKK-UHFFFAOYSA-N
XLogP4.10
TPSA77.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-3-carboxamide with MolForge

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Related Compounds

N-[(6-Amino-2,4-Dimethylpyridin-3-Yl)methyl]-1-({4-[(1h-Pyrazol-1-Yl)methyl]phenyl}methyl)-1h-Pyrazole-4-Carboxamide
CID 58081298
N-[4-(5-Ethyl-3-Pyridin-3-Yl-1h-Pyrazol-1-Yl)phenyl]pyridine-3-Carboxamide
CID 9820664
5-[1-methyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]-2,3-dihydro-1H-isoindol-1-one
CID 25093327
N-[(1-ethyl-1H-pyrazol-4-yl)methyl]pyridine-3-carboxamide
CID 831914
5-methyl-N-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 850329
5-methyl-N-(2-methylphenyl)-1-phenyl-1H-pyrazole-4-carboxamide
CID 850355
N-(2,5-dimethylphenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 850670
N,5-dimethyl-N-(3-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 850677
N-allyl-1,5-diphenyl-1H-pyrazole-4-carboxamide
CID 3741646
2,3-Dihydroindol-1-yl(pyrazolo[1,5-a]pyridin-3-yl)methanone
CID 5308192
N-benzyl-5-methyl-1-phenylpyrazole-4-carboxamide
CID 850356
N-benzyl-3-[(4-methyl-3-pyridin-4-yl-1H-pyrazol-5-yl)methylamino]benzamide
CID 11502159

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-3-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-3-carboxamide (CID 86290636) is N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-3-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-3-carboxamide is Cc1cnn(Cc2ccc(Cn3c(C)cc(C(=O)NCc4ccc(CN)cc4)c3C)cc2)c1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-3-carboxamide?
The InChIKey is ZQYKZHHAAMTVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O/c1-19-14-30-31(16-19)17-24-8-10-25(11-9-24)18-32-20(2)12-26(21(32)3)27(33)29-15-23-6-4-22(13-28)5-7-23/h4-12,14,16H,13,15,17-18,28H2,1-3H3,(H,29,33).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-3-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-3-carboxamide has a molecular weight of 441.58 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 86290636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).