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

C26H26F3N7O2 — CID 86342888

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cn(Cc4ccc(N5CCC(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)
InChIKeyLQCMCNVSZTUNJE-UHFFFAOYSA-N
MW525.54 g/mol
LogP3.22
Rot. Bonds7

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

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 86342888) 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-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID86342888
Molecular FormulaC26H26F3N7O2
Molecular Weight525.54 g/mol
Exact Mass525.21
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cn(Cc4ccc(N5CCC(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)
InChIKeyLQCMCNVSZTUNJE-UHFFFAOYSA-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

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Related Compounds

CID 17947861
CID 17947861
CID 86344746
CID 86344746
CID 86343086
CID 86343086
CID 138585586
CID 138585586
CID 138585611
CID 138585611
CID 86280656
CID 86280656
CID 86290568
CID 86290568
CID 86342511
CID 86342511
CID 86342513
CID 86342513
CID 86342514
CID 86342514
CID 86342515
CID 86342515
CID 86342694
CID 86342694

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[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-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 86342888) is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[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-[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-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is Nc1nccc2cc(CNC(=O)c3cn(Cc4ccc(N5CCC(CO)C5)nc4)nc3C(F)(F)F)ccc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is LQCMCNVSZTUNJE-UHFFFAOYSA-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).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[6-[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-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 86342888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).