N-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]-3-oxabicyclo[3.1.0]hexane-1-carboxamide

C26H23F2N5O3 — CID 169231444

IUPACN-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]-3-oxabicyclo[3.1.0]hexane-1-carboxamide
SMILESCOc1cc2ncnc(-c3cn(CC(F)F)nc3-c3ccccc3)c2cc1NC(=O)C12COCC1C2
InChIInChI=1S/C26H23F2N5O3/c1-35-21-8-19-17(7-20(21)31-25(34)26-9-16(26)12-36-13-26)24(30-14-29-19)18-10-33(11-22(27)28)32-23(18)15-5-3-2-4-6-15/h2-8,10,14,16,22H,9,11-13H2,1H3,(H,31,34)
InChIKeyQWVRYSCWWCDCLF-UHFFFAOYSA-N
MW491.50 g/mol
LogP4.41
Rot. Bonds7

About N-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]-3-oxabicyclo[3.1.0]hexane-1-carboxamide

N-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]-3-oxabicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 169231444) has the molecular formula C26H23F2N5O3 and a molecular weight of 491.50 g/mol. Its IUPAC name is N-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]-3-oxabicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]-3-oxabicyclo[3.1.0]hexane-1-carboxamide
PubChem CID169231444
Molecular FormulaC26H23F2N5O3
Molecular Weight491.50 g/mol
Exact Mass491.18
IUPAC NameN-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]-3-oxabicyclo[3.1.0]hexane-1-carboxamide
SMILESCOc1cc2ncnc(-c3cn(CC(F)F)nc3-c3ccccc3)c2cc1NC(=O)C12COCC1C2
InChIInChI=1S/C26H23F2N5O3/c1-35-21-8-19-17(7-20(21)31-25(34)26-9-16(26)12-36-13-26)24(30-14-29-19)18-10-33(11-22(27)28)32-23(18)15-5-3-2-4-6-15/h2-8,10,14,16,22H,9,11-13H2,1H3,(H,31,34)
InChIKeyQWVRYSCWWCDCLF-UHFFFAOYSA-N
XLogP4.41
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]-3-oxabicyclo[3.1.0]hexane-1-carboxamide with MolForge

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Related Compounds

(1S,5S)-N-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]-3-oxabicyclo[3.1.0]hexane-1-carboxamide
CID 169231868
tert-butyl 1-[[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 169231823
N-[7-[2-(dimethylamino)ethoxy]-4-(1-methyl-3-phenylpyrazol-4-yl)pyrido[3,2-d]pyrimidin-6-yl]-3-oxabicyclo[3.1.0]hexane-1-carboxamide
CID 169231379
[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate;ethane;[7-methoxy-4-[1-(oxetan-3-yl)-3-phenylpyrazol-4-yl]quinazolin-6-yl] (2S)-2,4-dimethylpiperazine-1-carboxylate
CID 169231460
6-bromo-4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-ethoxyquinazoline
CID 169231200
N-[7-methoxy-4-[1-(oxan-2-yl)-3-phenylpyrazol-4-yl]quinazolin-6-yl]propanamide
CID 169231608
N-[7-[2-(dimethylamino)ethoxy]-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]bicyclo[1.1.1]pentane-1-carboxamide
CID 169231836
cis-(1R,2S)-N-[7-methoxy-4-(1-methyl-3-phenylpyrazol-4-yl)quinazolin-6-yl]-2-methylcyclopropane-1-carboxamide
CID 169231672
tert-butyl 1-[[4-[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 169231657
N-[4-(1-methyl-3-phenylpyrazol-4-yl)-7-(oxetan-3-ylmethoxy)quinazolin-6-yl]propanamide
CID 169231096
6-bromo-4-(1-ethyl-3-phenylpyrazol-4-yl)-7-methoxyquinazoline
CID 169231514
4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-6-(1-hydroxyethyl)quinazolin-7-ol;oxolane
CID 169231298

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]-3-oxabicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of N-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]-3-oxabicyclo[3.1.0]hexane-1-carboxamide (CID 169231444) is N-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]-3-oxabicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for N-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]-3-oxabicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for N-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]-3-oxabicyclo[3.1.0]hexane-1-carboxamide is COc1cc2ncnc(-c3cn(CC(F)F)nc3-c3ccccc3)c2cc1NC(=O)C12COCC1C2.
What is the InChIKey of N-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]-3-oxabicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is QWVRYSCWWCDCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O3/c1-35-21-8-19-17(7-20(21)31-25(34)26-9-16(26)12-36-13-26)24(30-14-29-19)18-10-33(11-22(27)28)32-23(18)15-5-3-2-4-6-15/h2-8,10,14,16,22H,9,11-13H2,1H3,(H,31,34).
What are the key properties of N-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]-3-oxabicyclo[3.1.0]hexane-1-carboxamide?
N-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]-3-oxabicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 491.50 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2,2-difluoroethyl)-3-phenylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]-3-oxabicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 169231444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).