6-cyclopropyl-N-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]pyridine-3-carboxamide

C29H24F2N6O2 — CID 169230934

IUPAC6-cyclopropyl-N-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]pyridine-3-carboxamide
SMILESCOc1cc2ncnc(-c3cn(CC(F)F)nc3-c3ccccc3)c2cc1NC(=O)c1ccc(C2CC2)nc1
InChIInChI=1S/C29H24F2N6O2/c1-39-25-12-23-20(11-24(25)35-29(38)19-9-10-22(32-13-19)17-7-8-17)28(34-16-33-23)21-14-37(15-26(30)31)36-27(21)18-5-3-2-4-6-18/h2-6,9-14,16-17,26H,7-8,15H2,1H3,(H,35,38)
InChIKeyJYUUYDVKJIBZOQ-UHFFFAOYSA-N
MW526.55 g/mol
LogP5.96
Rot. Bonds8

About 6-cyclopropyl-N-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]pyridine-3-carboxamide

6-cyclopropyl-N-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]pyridine-3-carboxamide (PubChem CID 169230934) has the molecular formula C29H24F2N6O2 and a molecular weight of 526.55 g/mol. Its IUPAC name is 6-cyclopropyl-N-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]pyridine-3-carboxamide
PubChem CID169230934
Molecular FormulaC29H24F2N6O2
Molecular Weight526.55 g/mol
Exact Mass526.19
IUPAC Name6-cyclopropyl-N-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]pyridine-3-carboxamide
SMILESCOc1cc2ncnc(-c3cn(CC(F)F)nc3-c3ccccc3)c2cc1NC(=O)c1ccc(C2CC2)nc1
InChIInChI=1S/C29H24F2N6O2/c1-39-25-12-23-20(11-24(25)35-29(38)19-9-10-22(32-13-19)17-7-8-17)28(34-16-33-23)21-14-37(15-26(30)31)36-27(21)18-5-3-2-4-6-18/h2-6,9-14,16-17,26H,7-8,15H2,1H3,(H,35,38)
InChIKeyJYUUYDVKJIBZOQ-UHFFFAOYSA-N
XLogP5.96
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.55
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]pyridine-3-carboxamide?
The IUPAC name of 6-cyclopropyl-N-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]pyridine-3-carboxamide (CID 169230934) is 6-cyclopropyl-N-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]pyridine-3-carboxamide is COc1cc2ncnc(-c3cn(CC(F)F)nc3-c3ccccc3)c2cc1NC(=O)c1ccc(C2CC2)nc1.
What is the InChIKey of 6-cyclopropyl-N-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]pyridine-3-carboxamide?
The InChIKey is JYUUYDVKJIBZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N6O2/c1-39-25-12-23-20(11-24(25)35-29(38)19-9-10-22(32-13-19)17-7-8-17)28(34-16-33-23)21-14-37(15-26(30)31)36-27(21)18-5-3-2-4-6-18/h2-6,9-14,16-17,26H,7-8,15H2,1H3,(H,35,38).
What are the key properties of 6-cyclopropyl-N-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]pyridine-3-carboxamide?
6-cyclopropyl-N-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]pyridine-3-carboxamide has a molecular weight of 526.55 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]pyridine-3-carboxamide is sourced from PubChem (CID 169230934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).