N-(1-methylpiperidin-4-yl)-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-3-(trifluoromethoxy)benzamide

C27H27F3N6O2 — CID 73386974

IUPACN-(1-methylpiperidin-4-yl)-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-3-(trifluoromethoxy)benzamide
SMILESCN1CCC(NC(=O)c2ccc(Nc3cc4c(-c5cnn(C)c5)cccc4cn3)c(OC(F)(F)F)c2)CC1
InChIInChI=1S/C27H27F3N6O2/c1-35-10-8-20(9-11-35)33-26(37)17-6-7-23(24(12-17)38-27(28,29)30)34-25-13-22-18(14-31-25)4-3-5-21(22)19-15-32-36(2)16-19/h3-7,12-16,20H,8-11H2,1-2H3,(H,31,34)(H,33,37)
InChIKeyVTNLSEKNIBYBNS-UHFFFAOYSA-N
MW524.55 g/mol
LogP5.10
Rot. Bonds6

About N-(1-methylpiperidin-4-yl)-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-3-(trifluoromethoxy)benzamide

N-(1-methylpiperidin-4-yl)-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-3-(trifluoromethoxy)benzamide (PubChem CID 73386974) has the molecular formula C27H27F3N6O2 and a molecular weight of 524.55 g/mol. Its IUPAC name is N-(1-methylpiperidin-4-yl)-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-(1-methylpiperidin-4-yl)-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-3-(trifluoromethoxy)benzamide
PubChem CID73386974
Molecular FormulaC27H27F3N6O2
Molecular Weight524.55 g/mol
Exact Mass524.21
IUPAC NameN-(1-methylpiperidin-4-yl)-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-3-(trifluoromethoxy)benzamide
SMILESCN1CCC(NC(=O)c2ccc(Nc3cc4c(-c5cnn(C)c5)cccc4cn3)c(OC(F)(F)F)c2)CC1
InChIInChI=1S/C27H27F3N6O2/c1-35-10-8-20(9-11-35)33-26(37)17-6-7-23(24(12-17)38-27(28,29)30)34-25-13-22-18(14-31-25)4-3-5-21(22)19-15-32-36(2)16-19/h3-7,12-16,20H,8-11H2,1-2H3,(H,31,34)(H,33,37)
InChIKeyVTNLSEKNIBYBNS-UHFFFAOYSA-N
XLogP5.10
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.55
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylpiperidin-4-yl)-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-(1-methylpiperidin-4-yl)-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-3-(trifluoromethoxy)benzamide (CID 73386974) is N-(1-methylpiperidin-4-yl)-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-(1-methylpiperidin-4-yl)-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-(1-methylpiperidin-4-yl)-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-3-(trifluoromethoxy)benzamide is CN1CCC(NC(=O)c2ccc(Nc3cc4c(-c5cnn(C)c5)cccc4cn3)c(OC(F)(F)F)c2)CC1.
What is the InChIKey of N-(1-methylpiperidin-4-yl)-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-3-(trifluoromethoxy)benzamide?
The InChIKey is VTNLSEKNIBYBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O2/c1-35-10-8-20(9-11-35)33-26(37)17-6-7-23(24(12-17)38-27(28,29)30)34-25-13-22-18(14-31-25)4-3-5-21(22)19-15-32-36(2)16-19/h3-7,12-16,20H,8-11H2,1-2H3,(H,31,34)(H,33,37).
What are the key properties of N-(1-methylpiperidin-4-yl)-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-3-(trifluoromethoxy)benzamide?
N-(1-methylpiperidin-4-yl)-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-3-(trifluoromethoxy)benzamide has a molecular weight of 524.55 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpiperidin-4-yl)-4-[[5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 73386974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).