N-[[4-[5-amino-4-(aminomethyl)-1-(4,4-difluorocyclohexyl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide

C25H29F2N5O2 — CID 170414753

IUPACN-[[4-[5-amino-4-(aminomethyl)-1-(4,4-difluorocyclohexyl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1ccc(-c2nn(C3CCC(F)(F)CC3)c(N)c2CN)cc1
InChIInChI=1S/C25H29F2N5O2/c1-34-21-5-3-2-4-19(21)24(33)30-15-16-6-8-17(9-7-16)22-20(14-28)23(29)32(31-22)18-10-12-25(26,27)13-11-18/h2-9,18H,10-15,28-29H2,1H3,(H,30,33)
InChIKeyKMFLFTVLOJAQBZ-UHFFFAOYSA-N
MW469.54 g/mol
LogP4.28
Rot. Bonds7

About N-[[4-[5-amino-4-(aminomethyl)-1-(4,4-difluorocyclohexyl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide

N-[[4-[5-amino-4-(aminomethyl)-1-(4,4-difluorocyclohexyl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide (PubChem CID 170414753) has the molecular formula C25H29F2N5O2 and a molecular weight of 469.54 g/mol. Its IUPAC name is N-[[4-[5-amino-4-(aminomethyl)-1-(4,4-difluorocyclohexyl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-[5-amino-4-(aminomethyl)-1-(4,4-difluorocyclohexyl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide
PubChem CID170414753
Molecular FormulaC25H29F2N5O2
Molecular Weight469.54 g/mol
Exact Mass469.23
IUPAC NameN-[[4-[5-amino-4-(aminomethyl)-1-(4,4-difluorocyclohexyl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1ccc(-c2nn(C3CCC(F)(F)CC3)c(N)c2CN)cc1
InChIInChI=1S/C25H29F2N5O2/c1-34-21-5-3-2-4-19(21)24(33)30-15-16-6-8-17(9-7-16)22-20(14-28)23(29)32(31-22)18-10-12-25(26,27)13-11-18/h2-9,18H,10-15,28-29H2,1H3,(H,30,33)
InChIKeyKMFLFTVLOJAQBZ-UHFFFAOYSA-N
XLogP4.28
TPSA108.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-1-cyclobutyl-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129248209
5-amino-1-cyclohexyl-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 129247863
5-amino-1-(4-hydroxycyclohexyl)-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide
CID 163600712
5-amino-1-cyclohexyl-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazole-4-carboxamide;formaldehyde
CID 145332772
5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide;ethane;toluene
CID 145332683
N-[[4-[5-amino-4-cyano-1-(2,3-dihydro-1H-inden-2-yl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 137358783
4-[4-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 118579161
5-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-[(1S,5R)-1-methyl-3-bicyclo[3.1.0]hexanyl]pyrazole-4-carboxamide
CID 163472130
4-[4-amino-3-[4-[[(2-methoxybenzoyl)amino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1-carboxylic acid
CID 126717838
N-[[4-[5-amino-4-(aminomethyl)-1-cyclopentylpyrazol-3-yl]-3-fluorophenyl]methyl]-5-fluoro-2-methoxybenzamide
CID 170415627
N-[[4-[4-amino-1-(4-oxocyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 126717870
N-[[4-[1-(4-hydroxycyclohexyl)pyrazolo[4,3-c]pyridin-3-yl]phenyl]methyl]-2-methoxybenzamide
CID 154998779

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-amino-4-(aminomethyl)-1-(4,4-difluorocyclohexyl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide?
The IUPAC name of N-[[4-[5-amino-4-(aminomethyl)-1-(4,4-difluorocyclohexyl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide (CID 170414753) is N-[[4-[5-amino-4-(aminomethyl)-1-(4,4-difluorocyclohexyl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide.
What is the SMILES notation for N-[[4-[5-amino-4-(aminomethyl)-1-(4,4-difluorocyclohexyl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide?
The canonical SMILES for N-[[4-[5-amino-4-(aminomethyl)-1-(4,4-difluorocyclohexyl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCc1ccc(-c2nn(C3CCC(F)(F)CC3)c(N)c2CN)cc1.
What is the InChIKey of N-[[4-[5-amino-4-(aminomethyl)-1-(4,4-difluorocyclohexyl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide?
The InChIKey is KMFLFTVLOJAQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N5O2/c1-34-21-5-3-2-4-19(21)24(33)30-15-16-6-8-17(9-7-16)22-20(14-28)23(29)32(31-22)18-10-12-25(26,27)13-11-18/h2-9,18H,10-15,28-29H2,1H3,(H,30,33).
What are the key properties of N-[[4-[5-amino-4-(aminomethyl)-1-(4,4-difluorocyclohexyl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide?
N-[[4-[5-amino-4-(aminomethyl)-1-(4,4-difluorocyclohexyl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide has a molecular weight of 469.54 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-amino-4-(aminomethyl)-1-(4,4-difluorocyclohexyl)pyrazol-3-yl]phenyl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 170414753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).