1-(1-aminoisoquinolin-7-yl)-N-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C30H25F4N7O — CID 118355979

IUPAC1-(1-aminoisoquinolin-7-yl)-N-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNc1nccc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3cc(C(NCC4CC4)c4ccncc4)ccc3F)cc12
InChIInChI=1S/C30H25F4N7O/c31-23-6-4-20(27(38-16-17-1-2-17)19-7-10-36-11-8-19)13-24(23)39-29(42)25-15-26(30(32,33)34)40-41(25)21-5-3-18-9-12-37-28(35)22(18)14-21/h3-15,17,27,38H,1-2,16H2,(H2,35,37)(H,39,42)
InChIKeyUQWHIYYZYLIMKJ-UHFFFAOYSA-N
MW575.57 g/mol
LogP5.90
Rot. Bonds8

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

1-(1-aminoisoquinolin-7-yl)-N-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118355979) has the molecular formula C30H25F4N7O and a molecular weight of 575.57 g/mol. Its IUPAC name is 1-(1-aminoisoquinolin-7-yl)-N-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(1-aminoisoquinolin-7-yl)-N-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118355979
Molecular FormulaC30H25F4N7O
Molecular Weight575.57 g/mol
Exact Mass575.21
IUPAC Name1-(1-aminoisoquinolin-7-yl)-N-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNc1nccc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3cc(C(NCC4CC4)c4ccncc4)ccc3F)cc12
InChIInChI=1S/C30H25F4N7O/c31-23-6-4-20(27(38-16-17-1-2-17)19-7-10-36-11-8-19)13-24(23)39-29(42)25-15-26(30(32,33)34)40-41(25)21-5-3-18-9-12-37-28(35)22(18)14-21/h3-15,17,27,38H,1-2,16H2,(H2,35,37)(H,39,42)
InChIKeyUQWHIYYZYLIMKJ-UHFFFAOYSA-N
XLogP5.90
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.57
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-aminoisoquinolin-7-yl)-N-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(1-aminoisoquinolin-7-yl)-N-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118355979) is 1-(1-aminoisoquinolin-7-yl)-N-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(1-aminoisoquinolin-7-yl)-N-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(1-aminoisoquinolin-7-yl)-N-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is Nc1nccc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3cc(C(NCC4CC4)c4ccncc4)ccc3F)cc12.
What is the InChIKey of 1-(1-aminoisoquinolin-7-yl)-N-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is UQWHIYYZYLIMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4N7O/c31-23-6-4-20(27(38-16-17-1-2-17)19-7-10-36-11-8-19)13-24(23)39-29(42)25-15-26(30(32,33)34)40-41(25)21-5-3-18-9-12-37-28(35)22(18)14-21/h3-15,17,27,38H,1-2,16H2,(H2,35,37)(H,39,42).
What are the key properties of 1-(1-aminoisoquinolin-7-yl)-N-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(1-aminoisoquinolin-7-yl)-N-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 575.57 g/mol, XLogP of 5.90, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminoisoquinolin-7-yl)-N-[5-[(cyclopropylmethylamino)-pyridin-4-ylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118355979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).