1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(methanesulfonamido)-1-pyridin-4-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C32H29F4N7O3S — CID 118355636

IUPAC1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(methanesulfonamido)-1-pyridin-4-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCS(=O)(=O)NC(CCC1CC1)(c1ccncc1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3ccnc(N)c3c2)c1
InChIInChI=1S/C32H29F4N7O3S/c1-47(45,46)42-31(12-8-19-2-3-19,21-10-13-38-14-11-21)22-5-7-25(33)26(16-22)40-30(44)27-18-28(32(34,35)36)41-43(27)23-6-4-20-9-15-39-29(37)24(20)17-23/h4-7,9-11,13-19,42H,2-3,8,12H2,1H3,(H2,37,39)(H,40,44)
InChIKeyWOIASLBXHIHYRY-UHFFFAOYSA-N
MW667.69 g/mol
LogP5.79
Rot. Bonds10

About 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(methanesulfonamido)-1-pyridin-4-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(methanesulfonamido)-1-pyridin-4-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118355636) has the molecular formula C32H29F4N7O3S and a molecular weight of 667.69 g/mol. Its IUPAC name is 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(methanesulfonamido)-1-pyridin-4-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(methanesulfonamido)-1-pyridin-4-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118355636
Molecular FormulaC32H29F4N7O3S
Molecular Weight667.69 g/mol
Exact Mass667.20
IUPAC Name1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(methanesulfonamido)-1-pyridin-4-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCS(=O)(=O)NC(CCC1CC1)(c1ccncc1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3ccnc(N)c3c2)c1
InChIInChI=1S/C32H29F4N7O3S/c1-47(45,46)42-31(12-8-19-2-3-19,21-10-13-38-14-11-21)22-5-7-25(33)26(16-22)40-30(44)27-18-28(32(34,35)36)41-43(27)23-6-4-20-9-15-39-29(37)24(20)17-23/h4-7,9-11,13-19,42H,2-3,8,12H2,1H3,(H2,37,39)(H,40,44)
InChIKeyWOIASLBXHIHYRY-UHFFFAOYSA-N
XLogP5.79
TPSA144.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.69
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(methanesulfonamido)-1-pyridin-4-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(methanesulfonamido)-1-pyridin-4-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(methanesulfonamido)-1-pyridin-4-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118355636) is 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(methanesulfonamido)-1-pyridin-4-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(methanesulfonamido)-1-pyridin-4-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(methanesulfonamido)-1-pyridin-4-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CS(=O)(=O)NC(CCC1CC1)(c1ccncc1)c1ccc(F)c(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3ccnc(N)c3c2)c1.
What is the InChIKey of 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(methanesulfonamido)-1-pyridin-4-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is WOIASLBXHIHYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F4N7O3S/c1-47(45,46)42-31(12-8-19-2-3-19,21-10-13-38-14-11-21)22-5-7-25(33)26(16-22)40-30(44)27-18-28(32(34,35)36)41-43(27)23-6-4-20-9-15-39-29(37)24(20)17-23/h4-7,9-11,13-19,42H,2-3,8,12H2,1H3,(H2,37,39)(H,40,44).
What are the key properties of 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(methanesulfonamido)-1-pyridin-4-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(methanesulfonamido)-1-pyridin-4-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 667.69 g/mol, XLogP of 5.79, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminoisoquinolin-7-yl)-N-[5-[3-cyclopropyl-1-(methanesulfonamido)-1-pyridin-4-ylpropyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118355636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).