5-[1-butan-2-yl-5-[3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine

C24H31F2N5O2 — CID 123645076

IUPAC5-[1-butan-2-yl-5-[3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine
SMILESCCC(C)n1nc(-c2cnc(N)c(OC(F)F)c2)cc1C1C2CC(N3C4COCC3C4)CC21
InChIInChI=1S/C24H31F2N5O2/c1-3-12(2)31-20(8-19(29-31)13-4-21(33-24(25)26)23(27)28-9-13)22-17-6-14(7-18(17)22)30-15-5-16(30)11-32-10-15/h4,8-9,12,14-18,22,24H,3,5-7,10-11H2,1-2H3,(H2,27,28)
InChIKeyNCOCTUPWZPYBHS-UHFFFAOYSA-N
MW459.54 g/mol
LogP4.06
Rot. Bonds7

About 5-[1-butan-2-yl-5-[3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine

5-[1-butan-2-yl-5-[3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine (PubChem CID 123645076) has the molecular formula C24H31F2N5O2 and a molecular weight of 459.54 g/mol. Its IUPAC name is 5-[1-butan-2-yl-5-[3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine.

Molecular Properties

Compound Name5-[1-butan-2-yl-5-[3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine
PubChem CID123645076
Molecular FormulaC24H31F2N5O2
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC Name5-[1-butan-2-yl-5-[3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine
SMILESCCC(C)n1nc(-c2cnc(N)c(OC(F)F)c2)cc1C1C2CC(N3C4COCC3C4)CC21
InChIInChI=1S/C24H31F2N5O2/c1-3-12(2)31-20(8-19(29-31)13-4-21(33-24(25)26)23(27)28-9-13)22-17-6-14(7-18(17)22)30-15-5-16(30)11-32-10-15/h4,8-9,12,14-18,22,24H,3,5-7,10-11H2,1-2H3,(H2,27,28)
InChIKeyNCOCTUPWZPYBHS-UHFFFAOYSA-N
XLogP4.06
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[1-butan-2-yl-5-[3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-butan-2-yl-5-[3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine?
The IUPAC name of 5-[1-butan-2-yl-5-[3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine (CID 123645076) is 5-[1-butan-2-yl-5-[3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine.
What is the SMILES notation for 5-[1-butan-2-yl-5-[3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine?
The canonical SMILES for 5-[1-butan-2-yl-5-[3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine is CCC(C)n1nc(-c2cnc(N)c(OC(F)F)c2)cc1C1C2CC(N3C4COCC3C4)CC21.
What is the InChIKey of 5-[1-butan-2-yl-5-[3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine?
The InChIKey is NCOCTUPWZPYBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N5O2/c1-3-12(2)31-20(8-19(29-31)13-4-21(33-24(25)26)23(27)28-9-13)22-17-6-14(7-18(17)22)30-15-5-16(30)11-32-10-15/h4,8-9,12,14-18,22,24H,3,5-7,10-11H2,1-2H3,(H2,27,28).
What are the key properties of 5-[1-butan-2-yl-5-[3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine?
5-[1-butan-2-yl-5-[3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine has a molecular weight of 459.54 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-butan-2-yl-5-[3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(difluoromethoxy)pyridin-2-amine is sourced from PubChem (CID 123645076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).