N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C26H26F3N7O2 — CID 86342889

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cn(Cc4ccc(N5CC[C@@H](CO)C5)nc4)nc3C(F)(F)F)ccc12
InChIInChI=1S/C26H26F3N7O2/c27-26(28,29)23-21(25(38)33-10-16-1-3-20-19(9-16)5-7-31-24(20)30)14-36(34-23)13-17-2-4-22(32-11-17)35-8-6-18(12-35)15-37/h1-5,7,9,11,14,18,37H,6,8,10,12-13,15H2,(H2,30,31)(H,33,38)/t18-/m1/s1
InChIKeyLQCMCNVSZTUNJE-GOSISDBHSA-N
MW525.54 g/mol
LogP3.22
Rot. Bonds7

About N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 86342889) has the molecular formula C26H26F3N7O2 and a molecular weight of 525.54 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID86342889
Molecular FormulaC26H26F3N7O2
Molecular Weight525.54 g/mol
Exact Mass525.21
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cn(Cc4ccc(N5CC[C@@H](CO)C5)nc4)nc3C(F)(F)F)ccc12
InChIInChI=1S/C26H26F3N7O2/c27-26(28,29)23-21(25(38)33-10-16-1-3-20-19(9-16)5-7-31-24(20)30)14-36(34-23)13-17-2-4-22(32-11-17)35-8-6-18(12-35)15-37/h1-5,7,9,11,14,18,37H,6,8,10,12-13,15H2,(H2,30,31)(H,33,38)/t18-/m1/s1
InChIKeyLQCMCNVSZTUNJE-GOSISDBHSA-N
XLogP3.22
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 86342889) is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is Nc1nccc2cc(CNC(=O)c3cn(Cc4ccc(N5CC[C@@H](CO)C5)nc4)nc3C(F)(F)F)ccc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is LQCMCNVSZTUNJE-GOSISDBHSA-N. The full InChI is InChI=1S/C26H26F3N7O2/c27-26(28,29)23-21(25(38)33-10-16-1-3-20-19(9-16)5-7-31-24(20)30)14-36(34-23)13-17-2-4-22(32-11-17)35-8-6-18(12-35)15-37/h1-5,7,9,11,14,18,37H,6,8,10,12-13,15H2,(H2,30,31)(H,33,38)/t18-/m1/s1.
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 525.54 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 86342889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).