N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-chloro-6-ethoxy-3-pyridinyl)methyl]-3-cyclopropylpyrazole-4-carboxamide

C25H25ClN6O2 — CID 86343664

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-chloro-6-ethoxy-3-pyridinyl)methyl]-3-cyclopropylpyrazole-4-carboxamide
SMILESCCOc1ncc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(C3CC3)n2)cc1Cl
InChIInChI=1S/C25H25ClN6O2/c1-2-34-25-21(26)10-16(12-30-25)13-32-14-20(22(31-32)17-4-5-17)24(33)29-11-15-3-6-19-18(9-15)7-8-28-23(19)27/h3,6-10,12,14,17H,2,4-5,11,13H2,1H3,(H2,27,28)(H,29,33)
InChIKeyKXNHEPBASBKDTB-UHFFFAOYSA-N
MW476.97 g/mol
LogP4.32
Rot. Bonds8

About N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-chloro-6-ethoxy-3-pyridinyl)methyl]-3-cyclopropylpyrazole-4-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-chloro-6-ethoxy-3-pyridinyl)methyl]-3-cyclopropylpyrazole-4-carboxamide (PubChem CID 86343664) has the molecular formula C25H25ClN6O2 and a molecular weight of 476.97 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-chloro-6-ethoxy-3-pyridinyl)methyl]-3-cyclopropylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-chloro-6-ethoxy-3-pyridinyl)methyl]-3-cyclopropylpyrazole-4-carboxamide
PubChem CID86343664
Molecular FormulaC25H25ClN6O2
Molecular Weight476.97 g/mol
Exact Mass476.17
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-chloro-6-ethoxy-3-pyridinyl)methyl]-3-cyclopropylpyrazole-4-carboxamide
SMILESCCOc1ncc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(C3CC3)n2)cc1Cl
InChIInChI=1S/C25H25ClN6O2/c1-2-34-25-21(26)10-16(12-30-25)13-32-14-20(22(31-32)17-4-5-17)24(33)29-11-15-3-6-19-18(9-15)7-8-28-23(19)27/h3,6-10,12,14,17H,2,4-5,11,13H2,1H3,(H2,27,28)(H,29,33)
InChIKeyKXNHEPBASBKDTB-UHFFFAOYSA-N
XLogP4.32
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.97
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-chloro-6-ethoxy-3-pyridinyl)methyl]-3-cyclopropylpyrazole-4-carboxamide with MolForge

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Related Compounds

US9533987, example 55
CID 86342512
US9533987, example 71
CID 86343083
US9533987, example 75
CID 86343085
N-(5-chloro-6-(2H-1,2,3-triazol-2-yl)pyridin-3-yl)-1-(1-ethoxyisoquinolin-4-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134610214
US9533987, example 50
CID 135120934
US9533987, example 66
CID 135120937
US9533987, example 72
CID 135120939
US9533987, example 74
CID 135120940
US9533987, example 80
CID 135120941
US9533987, example 92
CID 135120943
US9533987, example 93
CID 86343476
US9533987, example 98
CID 86343667

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-chloro-6-ethoxy-3-pyridinyl)methyl]-3-cyclopropylpyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-chloro-6-ethoxy-3-pyridinyl)methyl]-3-cyclopropylpyrazole-4-carboxamide (CID 86343664) is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-chloro-6-ethoxy-3-pyridinyl)methyl]-3-cyclopropylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-chloro-6-ethoxy-3-pyridinyl)methyl]-3-cyclopropylpyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-chloro-6-ethoxy-3-pyridinyl)methyl]-3-cyclopropylpyrazole-4-carboxamide is CCOc1ncc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(C3CC3)n2)cc1Cl.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-chloro-6-ethoxy-3-pyridinyl)methyl]-3-cyclopropylpyrazole-4-carboxamide?
The InChIKey is KXNHEPBASBKDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O2/c1-2-34-25-21(26)10-16(12-30-25)13-32-14-20(22(31-32)17-4-5-17)24(33)29-11-15-3-6-19-18(9-15)7-8-28-23(19)27/h3,6-10,12,14,17H,2,4-5,11,13H2,1H3,(H2,27,28)(H,29,33).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-chloro-6-ethoxy-3-pyridinyl)methyl]-3-cyclopropylpyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(5-chloro-6-ethoxy-3-pyridinyl)methyl]-3-cyclopropylpyrazole-4-carboxamide has a molecular weight of 476.97 g/mol, XLogP of 4.32, 8 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]-1-[(5-chloro-6-ethoxy-3-pyridinyl)methyl]-3-cyclopropylpyrazole-4-carboxamide is sourced from PubChem (CID 86343664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).