(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-propan-2-yl-2-azabicyclo[2.2.1]heptane

C22H27F2N3O — CID 138485763

IUPAC(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-propan-2-yl-2-azabicyclo[2.2.1]heptane
SMILESCC(C)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(C2CC2)cnn1-c1c(F)cccc1F
InChIInChI=1S/C22H27F2N3O/c1-13(2)26-11-15-8-16(26)9-21(15)28-12-20-17(14-6-7-14)10-25-27(20)22-18(23)4-3-5-19(22)24/h3-5,10,13-16,21H,6-9,11-12H2,1-2H3/t15-,16-,21+/m0/s1
InChIKeyFJSMPCMPWGMILF-CKJXQJPGSA-N
MW387.47 g/mol
LogP4.42
Rot. Bonds6

About (1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-propan-2-yl-2-azabicyclo[2.2.1]heptane

(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-propan-2-yl-2-azabicyclo[2.2.1]heptane (PubChem CID 138485763) has the molecular formula C22H27F2N3O and a molecular weight of 387.47 g/mol. Its IUPAC name is (1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-propan-2-yl-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-propan-2-yl-2-azabicyclo[2.2.1]heptane
PubChem CID138485763
Molecular FormulaC22H27F2N3O
Molecular Weight387.47 g/mol
Exact Mass387.21
IUPAC Name(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-propan-2-yl-2-azabicyclo[2.2.1]heptane
SMILESCC(C)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(C2CC2)cnn1-c1c(F)cccc1F
InChIInChI=1S/C22H27F2N3O/c1-13(2)26-11-15-8-16(26)9-21(15)28-12-20-17(14-6-7-14)10-25-27(20)22-18(23)4-3-5-19(22)24/h3-5,10,13-16,21H,6-9,11-12H2,1-2H3/t15-,16-,21+/m0/s1
InChIKeyFJSMPCMPWGMILF-CKJXQJPGSA-N
XLogP4.42
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-propan-2-yl-2-azabicyclo[2.2.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-propan-2-yl-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-propan-2-yl-2-azabicyclo[2.2.1]heptane (CID 138485763) is (1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-propan-2-yl-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-propan-2-yl-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-propan-2-yl-2-azabicyclo[2.2.1]heptane is CC(C)N1C[C@@H]2C[C@H]1C[C@H]2OCc1c(C2CC2)cnn1-c1c(F)cccc1F.
What is the InChIKey of (1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-propan-2-yl-2-azabicyclo[2.2.1]heptane?
The InChIKey is FJSMPCMPWGMILF-CKJXQJPGSA-N. The full InChI is InChI=1S/C22H27F2N3O/c1-13(2)26-11-15-8-16(26)9-21(15)28-12-20-17(14-6-7-14)10-25-27(20)22-18(23)4-3-5-19(22)24/h3-5,10,13-16,21H,6-9,11-12H2,1-2H3/t15-,16-,21+/m0/s1.
What are the key properties of (1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-propan-2-yl-2-azabicyclo[2.2.1]heptane?
(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-propan-2-yl-2-azabicyclo[2.2.1]heptane has a molecular weight of 387.47 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-propan-2-yl-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 138485763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).