(1S,5S)-N-[4-[3-(2,6-difluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]-3-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide

C26H24F2N6O2 — CID 169230964

IUPAC(1S,5S)-N-[4-[3-(2,6-difluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]-3-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESCOc1cc2ncnc(-c3cn(C)nc3-c3c(F)cccc3F)c2cc1NC(=O)[C@@]12C[C@@H]1CN(C)C2
InChIInChI=1S/C26H24F2N6O2/c1-33-10-14-9-26(14,12-33)25(35)31-20-7-15-19(8-21(20)36-3)29-13-30-23(15)16-11-34(2)32-24(16)22-17(27)5-4-6-18(22)28/h4-8,11,13-14H,9-10,12H2,1-3H3,(H,31,35)/t14-,26-/m1/s1
InChIKeyQINDEYAFWIYVSE-IYJVBRSBSA-N
MW490.51 g/mol
LogP3.87
Rot. Bonds5

About (1S,5S)-N-[4-[3-(2,6-difluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]-3-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide

(1S,5S)-N-[4-[3-(2,6-difluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]-3-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 169230964) has the molecular formula C26H24F2N6O2 and a molecular weight of 490.51 g/mol. Its IUPAC name is (1S,5S)-N-[4-[3-(2,6-difluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]-3-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(1S,5S)-N-[4-[3-(2,6-difluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]-3-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide
PubChem CID169230964
Molecular FormulaC26H24F2N6O2
Molecular Weight490.51 g/mol
Exact Mass490.19
IUPAC Name(1S,5S)-N-[4-[3-(2,6-difluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]-3-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESCOc1cc2ncnc(-c3cn(C)nc3-c3c(F)cccc3F)c2cc1NC(=O)[C@@]12C[C@@H]1CN(C)C2
InChIInChI=1S/C26H24F2N6O2/c1-33-10-14-9-26(14,12-33)25(35)31-20-7-15-19(8-21(20)36-3)29-13-30-23(15)16-11-34(2)32-24(16)22-17(27)5-4-6-18(22)28/h4-8,11,13-14H,9-10,12H2,1-3H3,(H,31,35)/t14-,26-/m1/s1
InChIKeyQINDEYAFWIYVSE-IYJVBRSBSA-N
XLogP3.87
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-N-[4-[3-(2,6-difluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]-3-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (1S,5S)-N-[4-[3-(2,6-difluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]-3-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide (CID 169230964) is (1S,5S)-N-[4-[3-(2,6-difluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]-3-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (1S,5S)-N-[4-[3-(2,6-difluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]-3-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (1S,5S)-N-[4-[3-(2,6-difluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]-3-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide is COc1cc2ncnc(-c3cn(C)nc3-c3c(F)cccc3F)c2cc1NC(=O)[C@@]12C[C@@H]1CN(C)C2.
What is the InChIKey of (1S,5S)-N-[4-[3-(2,6-difluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]-3-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is QINDEYAFWIYVSE-IYJVBRSBSA-N. The full InChI is InChI=1S/C26H24F2N6O2/c1-33-10-14-9-26(14,12-33)25(35)31-20-7-15-19(8-21(20)36-3)29-13-30-23(15)16-11-34(2)32-24(16)22-17(27)5-4-6-18(22)28/h4-8,11,13-14H,9-10,12H2,1-3H3,(H,31,35)/t14-,26-/m1/s1.
What are the key properties of (1S,5S)-N-[4-[3-(2,6-difluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]-3-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide?
(1S,5S)-N-[4-[3-(2,6-difluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]-3-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 490.51 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-N-[4-[3-(2,6-difluorophenyl)-1-methylpyrazol-4-yl]-7-methoxyquinazolin-6-yl]-3-methyl-3-azabicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 169230964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).