4-(difluoromethoxy)-N-[6-(4,5,6,7-tetrahydropyrazolo[1,5-c]pyrimidin-3-yl)isoquinolin-3-yl]benzamide

C23H19F2N5O2 — CID 162674203

IUPAC4-(difluoromethoxy)-N-[6-(4,5,6,7-tetrahydropyrazolo[1,5-c]pyrimidin-3-yl)isoquinolin-3-yl]benzamide
SMILESO=C(Nc1cc2cc(-c3cnn4c3CCNC4)ccc2cn1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C23H19F2N5O2/c24-23(25)32-18-5-3-14(4-6-18)22(31)29-21-10-17-9-15(1-2-16(17)11-27-21)19-12-28-30-13-26-8-7-20(19)30/h1-6,9-12,23,26H,7-8,13H2,(H,27,29,31)
InChIKeySTICUCOHVSOTLM-UHFFFAOYSA-N
MW435.43 g/mol
LogP4.06
Rot. Bonds5

About 4-(difluoromethoxy)-N-[6-(4,5,6,7-tetrahydropyrazolo[1,5-c]pyrimidin-3-yl)isoquinolin-3-yl]benzamide

4-(difluoromethoxy)-N-[6-(4,5,6,7-tetrahydropyrazolo[1,5-c]pyrimidin-3-yl)isoquinolin-3-yl]benzamide (PubChem CID 162674203) has the molecular formula C23H19F2N5O2 and a molecular weight of 435.43 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[6-(4,5,6,7-tetrahydropyrazolo[1,5-c]pyrimidin-3-yl)isoquinolin-3-yl]benzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[6-(4,5,6,7-tetrahydropyrazolo[1,5-c]pyrimidin-3-yl)isoquinolin-3-yl]benzamide
PubChem CID162674203
Molecular FormulaC23H19F2N5O2
Molecular Weight435.43 g/mol
Exact Mass435.15
IUPAC Name4-(difluoromethoxy)-N-[6-(4,5,6,7-tetrahydropyrazolo[1,5-c]pyrimidin-3-yl)isoquinolin-3-yl]benzamide
SMILESO=C(Nc1cc2cc(-c3cnn4c3CCNC4)ccc2cn1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C23H19F2N5O2/c24-23(25)32-18-5-3-14(4-6-18)22(31)29-21-10-17-9-15(1-2-16(17)11-27-21)19-12-28-30-13-26-8-7-20(19)30/h1-6,9-12,23,26H,7-8,13H2,(H,27,29,31)
InChIKeySTICUCOHVSOTLM-UHFFFAOYSA-N
XLogP4.06
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[6-(4,5,6,7-tetrahydropyrazolo[1,5-c]pyrimidin-3-yl)isoquinolin-3-yl]benzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[6-(4,5,6,7-tetrahydropyrazolo[1,5-c]pyrimidin-3-yl)isoquinolin-3-yl]benzamide (CID 162674203) is 4-(difluoromethoxy)-N-[6-(4,5,6,7-tetrahydropyrazolo[1,5-c]pyrimidin-3-yl)isoquinolin-3-yl]benzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[6-(4,5,6,7-tetrahydropyrazolo[1,5-c]pyrimidin-3-yl)isoquinolin-3-yl]benzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[6-(4,5,6,7-tetrahydropyrazolo[1,5-c]pyrimidin-3-yl)isoquinolin-3-yl]benzamide is O=C(Nc1cc2cc(-c3cnn4c3CCNC4)ccc2cn1)c1ccc(OC(F)F)cc1.
What is the InChIKey of 4-(difluoromethoxy)-N-[6-(4,5,6,7-tetrahydropyrazolo[1,5-c]pyrimidin-3-yl)isoquinolin-3-yl]benzamide?
The InChIKey is STICUCOHVSOTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O2/c24-23(25)32-18-5-3-14(4-6-18)22(31)29-21-10-17-9-15(1-2-16(17)11-27-21)19-12-28-30-13-26-8-7-20(19)30/h1-6,9-12,23,26H,7-8,13H2,(H,27,29,31).
What are the key properties of 4-(difluoromethoxy)-N-[6-(4,5,6,7-tetrahydropyrazolo[1,5-c]pyrimidin-3-yl)isoquinolin-3-yl]benzamide?
4-(difluoromethoxy)-N-[6-(4,5,6,7-tetrahydropyrazolo[1,5-c]pyrimidin-3-yl)isoquinolin-3-yl]benzamide has a molecular weight of 435.43 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[6-(4,5,6,7-tetrahydropyrazolo[1,5-c]pyrimidin-3-yl)isoquinolin-3-yl]benzamide is sourced from PubChem (CID 162674203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).