1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-hydroxyphenyl)methyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide

C29H29F2N5O2 — CID 163200128

IUPAC1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-hydroxyphenyl)methyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)F)cc2C(=O)Nc2cccc(C(NCC3CC3)c3cccc(O)c3)c2)c1
InChIInChI=1S/C29H29F2N5O2/c30-28(31)25-15-26(36(35-25)23-8-1-4-19(12-23)16-32)29(38)34-22-7-2-5-20(13-22)27(33-17-18-10-11-18)21-6-3-9-24(37)14-21/h1-9,12-15,18,27-28,33,37H,10-11,16-17,32H2,(H,34,38)
InChIKeyVEVGVPVDOLXTKF-UHFFFAOYSA-N
MW517.58 g/mol
LogP5.32
Rot. Bonds10

About 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-hydroxyphenyl)methyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide

1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-hydroxyphenyl)methyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide (PubChem CID 163200128) has the molecular formula C29H29F2N5O2 and a molecular weight of 517.58 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-hydroxyphenyl)methyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-hydroxyphenyl)methyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide
PubChem CID163200128
Molecular FormulaC29H29F2N5O2
Molecular Weight517.58 g/mol
Exact Mass517.23
IUPAC Name1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-hydroxyphenyl)methyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide
SMILESNCc1cccc(-n2nc(C(F)F)cc2C(=O)Nc2cccc(C(NCC3CC3)c3cccc(O)c3)c2)c1
InChIInChI=1S/C29H29F2N5O2/c30-28(31)25-15-26(36(35-25)23-8-1-4-19(12-23)16-32)29(38)34-22-7-2-5-20(13-22)27(33-17-18-10-11-18)21-6-3-9-24(37)14-21/h1-9,12-15,18,27-28,33,37H,10-11,16-17,32H2,(H,34,38)
InChIKeyVEVGVPVDOLXTKF-UHFFFAOYSA-N
XLogP5.32
TPSA105.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(+)-1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethoxy)(phenyl)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 91884591
1-(3-(Aminomethyl)phenyl)-N-(5-((cyclopropylmethoxy)(phenyl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355729
(+)-1-(3-(aminomethyl)phenyl)-N-(5-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355758
(+)-1-(3-(aminomethyl)phenyl)-N-(3-(3-cyclopropyl-1-hydroxy-1-phenylpropyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355790
1-(3-(aminomethyl)phenyl)-N-(5-((3-aminophenyl)(cyclopropylmethoxy)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355865
1-(3-(aminomethyl)phenyl)-N-(3-(3-cyclopropyl-1-hydroxy-1-(pyridin-4-yl)propyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355890
1-(3-(aminomethyl)phenyl)-N-(2-fluoro-3-(hydroxy(phenyl)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355965
1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethoxy)(phenyl)methyl)-5-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118356068
1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethoxy)(phenyl)methyl)-4-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118356199
1-(3-(aminomethyl)phenyl)-N-(3-((cyclopropylmethoxy)(phenyl)methyl)-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118356266
1-(3-(Aminomethyl)phenyl)-N-(2-fluoro-4-(hydroxy(phenyl)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 126665483
1-(3-(aminomethyl)phenyl)-N-(2-fluoro-5-(hydroxy(phenyl)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 126665740

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-hydroxyphenyl)methyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-hydroxyphenyl)methyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide (CID 163200128) is 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-hydroxyphenyl)methyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-hydroxyphenyl)methyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-hydroxyphenyl)methyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide is NCc1cccc(-n2nc(C(F)F)cc2C(=O)Nc2cccc(C(NCC3CC3)c3cccc(O)c3)c2)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-hydroxyphenyl)methyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide?
The InChIKey is VEVGVPVDOLXTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O2/c30-28(31)25-15-26(36(35-25)23-8-1-4-19(12-23)16-32)29(38)34-22-7-2-5-20(13-22)27(33-17-18-10-11-18)21-6-3-9-24(37)14-21/h1-9,12-15,18,27-28,33,37H,10-11,16-17,32H2,(H,34,38).
What are the key properties of 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-hydroxyphenyl)methyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide?
1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-hydroxyphenyl)methyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide has a molecular weight of 517.58 g/mol, XLogP of 5.32, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-hydroxyphenyl)methyl]phenyl]-3-(difluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 163200128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).