N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(diethylamino)-5-fluoro-3-pyridinyl]methyl]pyrazole-4-carboxamide

C27H30FN7O — CID 86343665

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(diethylamino)-5-fluoro-3-pyridinyl]methyl]pyrazole-4-carboxamide
SMILESCCN(CC)c1ncc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(C3CC3)n2)cc1F
InChIInChI=1S/C27H30FN7O/c1-3-34(4-2)26-23(28)12-18(14-31-26)15-35-16-22(24(33-35)19-6-7-19)27(36)32-13-17-5-8-21-20(11-17)9-10-30-25(21)29/h5,8-12,14,16,19H,3-4,6-7,13,15H2,1-2H3,(H2,29,30)(H,32,36)
InChIKeyMJXNVOXGGURCQI-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.25
Rot. Bonds9

About N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(diethylamino)-5-fluoro-3-pyridinyl]methyl]pyrazole-4-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(diethylamino)-5-fluoro-3-pyridinyl]methyl]pyrazole-4-carboxamide (PubChem CID 86343665) has the molecular formula C27H30FN7O and a molecular weight of 487.58 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(diethylamino)-5-fluoro-3-pyridinyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(diethylamino)-5-fluoro-3-pyridinyl]methyl]pyrazole-4-carboxamide
PubChem CID86343665
Molecular FormulaC27H30FN7O
Molecular Weight487.58 g/mol
Exact Mass487.25
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(diethylamino)-5-fluoro-3-pyridinyl]methyl]pyrazole-4-carboxamide
SMILESCCN(CC)c1ncc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(C3CC3)n2)cc1F
InChIInChI=1S/C27H30FN7O/c1-3-34(4-2)26-23(28)12-18(14-31-26)15-35-16-22(24(33-35)19-6-7-19)27(36)32-13-17-5-8-21-20(11-17)9-10-30-25(21)29/h5,8-12,14,16,19H,3-4,6-7,13,15H2,1-2H3,(H2,29,30)(H,32,36)
InChIKeyMJXNVOXGGURCQI-UHFFFAOYSA-N
XLogP4.25
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(diethylamino)-5-fluoro-3-pyridinyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(diethylamino)-5-fluoro-3-pyridinyl]methyl]pyrazole-4-carboxamide (CID 86343665) is N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(diethylamino)-5-fluoro-3-pyridinyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(diethylamino)-5-fluoro-3-pyridinyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(diethylamino)-5-fluoro-3-pyridinyl]methyl]pyrazole-4-carboxamide is CCN(CC)c1ncc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(C3CC3)n2)cc1F.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(diethylamino)-5-fluoro-3-pyridinyl]methyl]pyrazole-4-carboxamide?
The InChIKey is MJXNVOXGGURCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O/c1-3-34(4-2)26-23(28)12-18(14-31-26)15-35-16-22(24(33-35)19-6-7-19)27(36)32-13-17-5-8-21-20(11-17)9-10-30-25(21)29/h5,8-12,14,16,19H,3-4,6-7,13,15H2,1-2H3,(H2,29,30)(H,32,36).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(diethylamino)-5-fluoro-3-pyridinyl]methyl]pyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(diethylamino)-5-fluoro-3-pyridinyl]methyl]pyrazole-4-carboxamide has a molecular weight of 487.58 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-(diethylamino)-5-fluoro-3-pyridinyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 86343665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).