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

C25H25FN4OS — CID 86290303

IUPACN-[[4-(aminomethyl)-2-fluorophenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(CN)cc2F)c(C)n1Cc1csc(-c2ccccc2)n1
InChIInChI=1S/C25H25FN4OS/c1-16-10-22(24(31)28-13-20-9-8-18(12-27)11-23(20)26)17(2)30(16)14-21-15-32-25(29-21)19-6-4-3-5-7-19/h3-11,15H,12-14,27H2,1-2H3,(H,28,31)
InChIKeyUNKAHMHMAXWBRJ-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.80
Rot. Bonds7

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

N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide (PubChem CID 86290303) has the molecular formula C25H25FN4OS and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)-2-fluorophenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
PubChem CID86290303
Molecular FormulaC25H25FN4OS
Molecular Weight448.57 g/mol
Exact Mass448.17
IUPAC NameN-[[4-(aminomethyl)-2-fluorophenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCc2ccc(CN)cc2F)c(C)n1Cc1csc(-c2ccccc2)n1
InChIInChI=1S/C25H25FN4OS/c1-16-10-22(24(31)28-13-20-9-8-18(12-27)11-23(20)26)17(2)30(16)14-21-15-32-25(29-21)19-6-4-3-5-7-19/h3-11,15H,12-14,27H2,1-2H3,(H,28,31)
InChIKeyUNKAHMHMAXWBRJ-UHFFFAOYSA-N
XLogP4.80
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(aminomethyl)-2,6-dimethylphenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
CID 86290254
[4-[4-[[[2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carbonyl]amino]methyl]-3-methylphenyl]-2-methylbutan-2-yl] carbamate
CID 174936360
N-[[6-[(1S)-1-aminoethyl]-3-pyridinyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
CID 134128250
N-[1-[4-(aminomethyl)phenyl]cyclopropyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide
CID 134128252
N-(2-aminoethyl)-1-benzyl-2,5-dimethylpyrrole-3-carboxamide
CID 119383546
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-1,3-dimethylpyrazole-4-carboxamide
CID 102801076
N-[(3-fluoro-4-methylphenyl)methyl]-2-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetamide
CID 30040462
2,5-dimethyl-N-[(6-methyl-2-pyridinyl)methyl]-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 86820807
N-[[4-(aminomethyl)phenyl]methyl]-1-ethyl-4-methyl-5-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
CID 90280330
N-[(4-chlorophenyl)methyl]-2,5-dimethyl-1-(pyridin-2-ylmethyl)pyrrole-3-carboxamide
CID 39878072
1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-3-phenylurea
CID 63359762
N-[(1,5-dimethylpyrrol-2-yl)methyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 2579290

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide (CID 86290303) is N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide is Cc1cc(C(=O)NCc2ccc(CN)cc2F)c(C)n1Cc1csc(-c2ccccc2)n1.
What is the InChIKey of N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide?
The InChIKey is UNKAHMHMAXWBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4OS/c1-16-10-22(24(31)28-13-20-9-8-18(12-27)11-23(20)26)17(2)30(16)14-21-15-32-25(29-21)19-6-4-3-5-7-19/h3-11,15H,12-14,27H2,1-2H3,(H,28,31).
What are the key properties of N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide?
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-2,5-dimethyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 86290303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).