N-[3-(difluoromethyl)-1-[4-[[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C37H41F2N11O3 — CID 170378564

IUPACN-[3-(difluoromethyl)-1-[4-[[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(CC1CCC(n2cc(NC(=O)c3cnn4cccnc34)c(C(F)F)n2)CC1)C1CCN(c2cccc3c(N4CCC(=O)NC4=O)cncc23)CC1
InChIInChI=1S/C37H41F2N11O3/c1-46(24-10-15-47(16-11-24)30-5-2-4-26-27(30)18-40-20-31(26)48-17-12-32(51)44-37(48)53)21-23-6-8-25(9-7-23)50-22-29(33(45-50)34(38)39)43-36(52)28-19-42-49-14-3-13-41-35(28)49/h2-5,13-14,18-20,22-25,34H,6-12,15-17,21H2,1H3,(H,43,52)(H,44,51,53)
InChIKeyNDDJEAVBPKZPMK-UHFFFAOYSA-N
MW725.81 g/mol
LogP5.44
Rot. Bonds9

About N-[3-(difluoromethyl)-1-[4-[[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(difluoromethyl)-1-[4-[[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 170378564) has the molecular formula C37H41F2N11O3 and a molecular weight of 725.81 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-[4-[[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID170378564
Molecular FormulaC37H41F2N11O3
Molecular Weight725.81 g/mol
Exact Mass725.34
IUPAC NameN-[3-(difluoromethyl)-1-[4-[[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(CC1CCC(n2cc(NC(=O)c3cnn4cccnc34)c(C(F)F)n2)CC1)C1CCN(c2cccc3c(N4CCC(=O)NC4=O)cncc23)CC1
InChIInChI=1S/C37H41F2N11O3/c1-46(24-10-15-47(16-11-24)30-5-2-4-26-27(30)18-40-20-31(26)48-17-12-32(51)44-37(48)53)21-23-6-8-25(9-7-23)50-22-29(33(45-50)34(38)39)43-36(52)28-19-42-49-14-3-13-41-35(28)49/h2-5,13-14,18-20,22-25,34H,6-12,15-17,21H2,1H3,(H,43,52)(H,44,51,53)
InChIKeyNDDJEAVBPKZPMK-UHFFFAOYSA-N
XLogP5.44
TPSA145.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.81
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[3-(difluoromethyl)-1-[4-[[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 170378564) is N-[3-(difluoromethyl)-1-[4-[[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(CC1CCC(n2cc(NC(=O)c3cnn4cccnc34)c(C(F)F)n2)CC1)C1CCN(c2cccc3c(N4CCC(=O)NC4=O)cncc23)CC1.
What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is NDDJEAVBPKZPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F2N11O3/c1-46(24-10-15-47(16-11-24)30-5-2-4-26-27(30)18-40-20-31(26)48-17-12-32(51)44-37(48)53)21-23-6-8-25(9-7-23)50-22-29(33(45-50)34(38)39)43-36(52)28-19-42-49-14-3-13-41-35(28)49/h2-5,13-14,18-20,22-25,34H,6-12,15-17,21H2,1H3,(H,43,52)(H,44,51,53).
What are the key properties of N-[3-(difluoromethyl)-1-[4-[[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-(difluoromethyl)-1-[4-[[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 725.81 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-[4-[[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-8-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 170378564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).