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

C31H26F4N6O — CID 126665742

IUPAC1-(1-aminoisoquinolin-7-yl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNc1nccc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3cc(C(NCC4CC4)c4ccccc4)ccc3F)cc12
InChIInChI=1S/C31H26F4N6O/c32-24-11-9-21(28(38-17-18-6-7-18)20-4-2-1-3-5-20)14-25(24)39-30(42)26-16-27(31(33,34)35)40-41(26)22-10-8-19-12-13-37-29(36)23(19)15-22/h1-5,8-16,18,28,38H,6-7,17H2,(H2,36,37)(H,39,42)
InChIKeyOUKVDAXUKVLTKB-UHFFFAOYSA-N
MW574.58 g/mol
LogP6.50
Rot. Bonds8

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

1-(1-aminoisoquinolin-7-yl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 126665742) has the molecular formula C31H26F4N6O and a molecular weight of 574.58 g/mol. Its IUPAC name is 1-(1-aminoisoquinolin-7-yl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(1-aminoisoquinolin-7-yl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID126665742
Molecular FormulaC31H26F4N6O
Molecular Weight574.58 g/mol
Exact Mass574.21
IUPAC Name1-(1-aminoisoquinolin-7-yl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNc1nccc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3cc(C(NCC4CC4)c4ccccc4)ccc3F)cc12
InChIInChI=1S/C31H26F4N6O/c32-24-11-9-21(28(38-17-18-6-7-18)20-4-2-1-3-5-20)14-25(24)39-30(42)26-16-27(31(33,34)35)40-41(26)22-10-8-19-12-13-37-29(36)23(19)15-22/h1-5,8-16,18,28,38H,6-7,17H2,(H2,36,37)(H,39,42)
InChIKeyOUKVDAXUKVLTKB-UHFFFAOYSA-N
XLogP6.50
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.58
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1-aminoisoquinolin-7-yl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(1-aminoisoquinolin-7-yl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 126665742) is 1-(1-aminoisoquinolin-7-yl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(1-aminoisoquinolin-7-yl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(1-aminoisoquinolin-7-yl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is Nc1nccc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3cc(C(NCC4CC4)c4ccccc4)ccc3F)cc12.
What is the InChIKey of 1-(1-aminoisoquinolin-7-yl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is OUKVDAXUKVLTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F4N6O/c32-24-11-9-21(28(38-17-18-6-7-18)20-4-2-1-3-5-20)14-25(24)39-30(42)26-16-27(31(33,34)35)40-41(26)22-10-8-19-12-13-37-29(36)23(19)15-22/h1-5,8-16,18,28,38H,6-7,17H2,(H2,36,37)(H,39,42).
What are the key properties of 1-(1-aminoisoquinolin-7-yl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(1-aminoisoquinolin-7-yl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 574.58 g/mol, XLogP of 6.50, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminoisoquinolin-7-yl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 126665742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).