N-[[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide

C29H30F4N6O3 — CID 162779186

IUPACN-[[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc3c(c2)CN(C)CC3)cc1C(=O)NCc1c(-n2ccc(C(F)(F)F)n2)ccc(OC)c1F
InChIInChI=1S/C29H30F4N6O3/c1-37-10-8-19-5-4-18(12-20(19)15-37)14-38-16-22(23(35-38)17-41-2)28(40)34-13-21-24(6-7-25(42-3)27(21)30)39-11-9-26(36-39)29(31,32)33/h4-7,9,11-12,16H,8,10,13-15,17H2,1-3H3,(H,34,40)
InChIKeyAKZFGPGNZWZZNR-UHFFFAOYSA-N
MW586.59 g/mol
LogP4.35
Rot. Bonds9

About N-[[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide

N-[[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide (PubChem CID 162779186) has the molecular formula C29H30F4N6O3 and a molecular weight of 586.59 g/mol. Its IUPAC name is N-[[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide
PubChem CID162779186
Molecular FormulaC29H30F4N6O3
Molecular Weight586.59 g/mol
Exact Mass586.23
IUPAC NameN-[[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc3c(c2)CN(C)CC3)cc1C(=O)NCc1c(-n2ccc(C(F)(F)F)n2)ccc(OC)c1F
InChIInChI=1S/C29H30F4N6O3/c1-37-10-8-19-5-4-18(12-20(19)15-37)14-38-16-22(23(35-38)17-41-2)28(40)34-13-21-24(6-7-25(42-3)27(21)30)39-11-9-26(36-39)29(31,32)33/h4-7,9,11-12,16H,8,10,13-15,17H2,1-3H3,(H,34,40)
InChIKeyAKZFGPGNZWZZNR-UHFFFAOYSA-N
XLogP4.35
TPSA86.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.59
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide with MolForge

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Related Compounds

Kallikrein-IN-1
CID 121365006
US10364238, Example 64
CID 121365036
US10364238, Example 53
CID 121365056
US10364238, Example 66
CID 121365096
N-methyl-4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]oxyethyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzamide
CID 168295357
US11180484, Example 39
CID 139301841
N-[(2-fluoro-3-propan-2-yloxyphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 168273099
N-[(6-fluoro-3-methoxy-2-propan-2-ylphenyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 168285694
US10364238, Example 9
CID 121365002
US10364238, Example 12
CID 121365025
US10364238, Example 95
CID 121365039
US10364238, Example 90
CID 121365051

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide (CID 162779186) is N-[[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide is COCc1nn(Cc2ccc3c(c2)CN(C)CC3)cc1C(=O)NCc1c(-n2ccc(C(F)(F)F)n2)ccc(OC)c1F.
What is the InChIKey of N-[[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide?
The InChIKey is AKZFGPGNZWZZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F4N6O3/c1-37-10-8-19-5-4-18(12-20(19)15-37)14-38-16-22(23(35-38)17-41-2)28(40)34-13-21-24(6-7-25(42-3)27(21)30)39-11-9-26(36-39)29(31,32)33/h4-7,9,11-12,16H,8,10,13-15,17H2,1-3H3,(H,34,40).
What are the key properties of N-[[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide?
N-[[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide has a molecular weight of 586.59 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-3-methoxy-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3-(methoxymethyl)-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 162779186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).