N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-3-carboxamide

C29H35N5O — CID 86290436

IUPACN-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-3-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3c(C)cc(C(=O)NCc4c(C)cc(CN)cc4C)c3C)cc2)c1
InChIInChI=1S/C29H35N5O/c1-19-14-32-33(16-19)17-24-6-8-25(9-7-24)18-34-22(4)12-27(23(34)5)29(35)31-15-28-20(2)10-26(13-30)11-21(28)3/h6-12,14,16H,13,15,17-18,30H2,1-5H3,(H,31,35)
InChIKeyCRSNMWANUJQZPT-UHFFFAOYSA-N
MW469.63 g/mol
LogP4.71
Rot. Bonds8

About N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-3-carboxamide

N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-3-carboxamide (PubChem CID 86290436) has the molecular formula C29H35N5O and a molecular weight of 469.63 g/mol. Its IUPAC name is N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-3-carboxamide
PubChem CID86290436
Molecular FormulaC29H35N5O
Molecular Weight469.63 g/mol
Exact Mass469.28
IUPAC NameN-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-3-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3c(C)cc(C(=O)NCc4c(C)cc(CN)cc4C)c3C)cc2)c1
InChIInChI=1S/C29H35N5O/c1-19-14-32-33(16-19)17-24-6-8-25(9-7-24)18-34-22(4)12-27(23(34)5)29(35)31-15-28-20(2)10-26(13-30)11-21(28)3/h6-12,14,16H,13,15,17-18,30H2,1-5H3,(H,31,35)
InChIKeyCRSNMWANUJQZPT-UHFFFAOYSA-N
XLogP4.71
TPSA77.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-3-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-3-carboxamide (CID 86290436) is N-[[4-(aminomethyl)-2,6-dimethylphenyl]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)-2,6-dimethylphenyl]methyl]-2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-3-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-3-carboxamide is Cc1cnn(Cc2ccc(Cn3c(C)cc(C(=O)NCc4c(C)cc(CN)cc4C)c3C)cc2)c1.
What is the InChIKey of N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-3-carboxamide?
The InChIKey is CRSNMWANUJQZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O/c1-19-14-32-33(16-19)17-24-6-8-25(9-7-24)18-34-22(4)12-27(23(34)5)29(35)31-15-28-20(2)10-26(13-30)11-21(28)3/h6-12,14,16H,13,15,17-18,30H2,1-5H3,(H,31,35).
What are the key properties of N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-3-carboxamide?
N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-3-carboxamide has a molecular weight of 469.63 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2,5-dimethyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 86290436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).