5-[1-butan-2-yl-5-[(1R,5S)-3-(5-oxa-2-azaspiro[3.4]octan-2-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine

C25H32F3N5O2 — CID 144866081

IUPAC5-[1-butan-2-yl-5-[(1R,5S)-3-(5-oxa-2-azaspiro[3.4]octan-2-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine
SMILESCCC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C1[C@H]2CC(N3CC4(CCCO4)C3)C[C@@H]12
InChIInChI=1S/C25H32F3N5O2/c1-3-14(2)33-20(10-19(31-33)15-7-21(23(29)30-11-15)35-25(26,27)28)22-17-8-16(9-18(17)22)32-12-24(13-32)5-4-6-34-24/h7,10-11,14,16-18,22H,3-6,8-9,12-13H2,1-2H3,(H2,29,30)/t14?,16?,17-,18+,22?
InChIKeyXMCLIPIPBGWFLX-QNIZIVBUSA-N
MW491.56 g/mol
LogP4.75
Rot. Bonds6

About 5-[1-butan-2-yl-5-[(1R,5S)-3-(5-oxa-2-azaspiro[3.4]octan-2-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine

5-[1-butan-2-yl-5-[(1R,5S)-3-(5-oxa-2-azaspiro[3.4]octan-2-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine (PubChem CID 144866081) has the molecular formula C25H32F3N5O2 and a molecular weight of 491.56 g/mol. Its IUPAC name is 5-[1-butan-2-yl-5-[(1R,5S)-3-(5-oxa-2-azaspiro[3.4]octan-2-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine.

Molecular Properties

Compound Name5-[1-butan-2-yl-5-[(1R,5S)-3-(5-oxa-2-azaspiro[3.4]octan-2-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine
PubChem CID144866081
Molecular FormulaC25H32F3N5O2
Molecular Weight491.56 g/mol
Exact Mass491.25
IUPAC Name5-[1-butan-2-yl-5-[(1R,5S)-3-(5-oxa-2-azaspiro[3.4]octan-2-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine
SMILESCCC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C1[C@H]2CC(N3CC4(CCCO4)C3)C[C@@H]12
InChIInChI=1S/C25H32F3N5O2/c1-3-14(2)33-20(10-19(31-33)15-7-21(23(29)30-11-15)35-25(26,27)28)22-17-8-16(9-18(17)22)32-12-24(13-32)5-4-6-34-24/h7,10-11,14,16-18,22H,3-6,8-9,12-13H2,1-2H3,(H2,29,30)/t14?,16?,17-,18+,22?
InChIKeyXMCLIPIPBGWFLX-QNIZIVBUSA-N
XLogP4.75
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[1-butan-2-yl-5-[(1R,5S)-3-(5-oxa-2-azaspiro[3.4]octan-2-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-butan-2-yl-5-[(1R,5S)-3-(5-oxa-2-azaspiro[3.4]octan-2-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine?
The IUPAC name of 5-[1-butan-2-yl-5-[(1R,5S)-3-(5-oxa-2-azaspiro[3.4]octan-2-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine (CID 144866081) is 5-[1-butan-2-yl-5-[(1R,5S)-3-(5-oxa-2-azaspiro[3.4]octan-2-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine.
What is the SMILES notation for 5-[1-butan-2-yl-5-[(1R,5S)-3-(5-oxa-2-azaspiro[3.4]octan-2-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine?
The canonical SMILES for 5-[1-butan-2-yl-5-[(1R,5S)-3-(5-oxa-2-azaspiro[3.4]octan-2-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine is CCC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C1[C@H]2CC(N3CC4(CCCO4)C3)C[C@@H]12.
What is the InChIKey of 5-[1-butan-2-yl-5-[(1R,5S)-3-(5-oxa-2-azaspiro[3.4]octan-2-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine?
The InChIKey is XMCLIPIPBGWFLX-QNIZIVBUSA-N. The full InChI is InChI=1S/C25H32F3N5O2/c1-3-14(2)33-20(10-19(31-33)15-7-21(23(29)30-11-15)35-25(26,27)28)22-17-8-16(9-18(17)22)32-12-24(13-32)5-4-6-34-24/h7,10-11,14,16-18,22H,3-6,8-9,12-13H2,1-2H3,(H2,29,30)/t14?,16?,17-,18+,22?.
What are the key properties of 5-[1-butan-2-yl-5-[(1R,5S)-3-(5-oxa-2-azaspiro[3.4]octan-2-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine?
5-[1-butan-2-yl-5-[(1R,5S)-3-(5-oxa-2-azaspiro[3.4]octan-2-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine has a molecular weight of 491.56 g/mol, XLogP of 4.75, 6 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-[(1R,5S)-3-(5-oxa-2-azaspiro[3.4]octan-2-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine is sourced from PubChem (CID 144866081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).