2-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[hydroxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide

C54H52F2N8O4 — CID 159271303

IUPAC2-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[hydroxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cc(C(O)c3ccccc3)ccc2F)n(-c2cccc(CN)c2)n1.Cc1cc(C(=O)Nc2cc(C(OCC3CC3)c3ccccc3)ccc2F)n(-c2cccc(CN)c2)n1
InChIInChI=1S/C29H29FN4O2.C25H23FN4O2/c1-19-14-27(34(33-19)24-9-5-6-21(15-24)17-31)29(35)32-26-16-23(12-13-25(26)30)28(36-18-20-10-11-20)22-7-3-2-4-8-22;1-16-12-23(30(29-16)20-9-5-6-17(13-20)15-27)25(32)28-22-14-19(10-11-21(22)26)24(31)18-7-3-2-4-8-18/h2-9,12-16,20,28H,10-11,17-18,31H2,1H3,(H,32,35);2-14,24,31H,15,27H2,1H3,(H,28,32)
InChIKeyKXTGANODWJMNKG-UHFFFAOYSA-N
MW915.06 g/mol
LogP9.66
Rot. Bonds15

About 2-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[hydroxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide

2-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[hydroxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 159271303) has the molecular formula C54H52F2N8O4 and a molecular weight of 915.06 g/mol. Its IUPAC name is 2-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[hydroxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[hydroxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
PubChem CID159271303
Molecular FormulaC54H52F2N8O4
Molecular Weight915.06 g/mol
Exact Mass914.41
IUPAC Name2-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[hydroxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cc(C(O)c3ccccc3)ccc2F)n(-c2cccc(CN)c2)n1.Cc1cc(C(=O)Nc2cc(C(OCC3CC3)c3ccccc3)ccc2F)n(-c2cccc(CN)c2)n1
InChIInChI=1S/C29H29FN4O2.C25H23FN4O2/c1-19-14-27(34(33-19)24-9-5-6-21(15-24)17-31)29(35)32-26-16-23(12-13-25(26)30)28(36-18-20-10-11-20)22-7-3-2-4-8-22;1-16-12-23(30(29-16)20-9-5-6-17(13-20)15-27)25(32)28-22-14-19(10-11-21(22)26)24(31)18-7-3-2-4-8-18/h2-9,12-16,20,28H,10-11,17-18,31H2,1H3,(H,32,35);2-14,24,31H,15,27H2,1H3,(H,28,32)
InChIKeyKXTGANODWJMNKG-UHFFFAOYSA-N
XLogP9.66
TPSA175.34 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.06
LogP ≤ 59.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[hydroxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide with MolForge

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Related Compounds

2-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681408
1-[3-(aminomethyl)phenyl]-N-[5-[(3-aminophenyl)-(2-cyclopropylethoxy)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 163812501
2-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy-(2-methoxynaphthalen-1-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy-(4-methylphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(2,5-dihydroxyphenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(4-methylphenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide
CID 161426429
1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118356266
2-[3-(aminomethyl)phenyl]-5-methyl-N-[3-[2-methylpropoxy(phenyl)methyl]phenyl]pyrazole-3-carboxamide
CID 126681539
2-[3-(aminomethyl)phenyl]-N-[5-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;tert-butyl N-[[3-[5-[[5-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]-2-fluorophenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;hydrochloride
CID 162220953
1-[3-(aminomethyl)phenyl]-N-[3-[cyclopropylmethoxy-(4-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665542
2-[3-(aminomethyl)phenyl]-N-[3-(3-cyclopropyl-1-hydroxy-1-pyridin-2-ylpropyl)phenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(pyridin-3-yl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(2-methoxynaphthalen-1-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 158793315
N-[5-[1-amino-1-(4-carbamoylphenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 126681757
tert-butyl N-[3-[cyclopropylmethoxy-[4-fluoro-3-[[1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]methyl]phenyl]carbamate
CID 126688888
1-[3-(aminomethyl)phenyl]-N-[5-[(3-aminophenyl)-(cyclopropylmethylamino)methyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665555
N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-2-[3-(aminomethyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 126681738

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[hydroxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide?
The IUPAC name of 2-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[hydroxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide (CID 159271303) is 2-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[hydroxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide.
What is the SMILES notation for 2-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[hydroxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide?
The canonical SMILES for 2-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[hydroxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide is Cc1cc(C(=O)Nc2cc(C(O)c3ccccc3)ccc2F)n(-c2cccc(CN)c2)n1.Cc1cc(C(=O)Nc2cc(C(OCC3CC3)c3ccccc3)ccc2F)n(-c2cccc(CN)c2)n1.
What is the InChIKey of 2-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[hydroxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide?
The InChIKey is KXTGANODWJMNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O2.C25H23FN4O2/c1-19-14-27(34(33-19)24-9-5-6-21(15-24)17-31)29(35)32-26-16-23(12-13-25(26)30)28(36-18-20-10-11-20)22-7-3-2-4-8-22;1-16-12-23(30(29-16)20-9-5-6-17(13-20)15-27)25(32)28-22-14-19(10-11-21(22)26)24(31)18-7-3-2-4-8-18/h2-9,12-16,20,28H,10-11,17-18,31H2,1H3,(H,32,35);2-14,24,31H,15,27H2,1H3,(H,28,32).
What are the key properties of 2-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[hydroxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide?
2-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[hydroxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 915.06 g/mol, XLogP of 9.66, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)phenyl]-N-[5-[cyclopropylmethoxy(phenyl)methyl]-2-fluorophenyl]-5-methylpyrazole-3-carboxamide;2-[3-(aminomethyl)phenyl]-N-[2-fluoro-5-[hydroxy(phenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 159271303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).