3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(3,3-difluoropyrrolidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine

C22H27F4N5O — CID 118161589

IUPAC3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(3,3-difluoropyrrolidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine
SMILESCC(C)n1nc(-c2cnc(N)c(OC(F)F)c2)cc1C1[C@H]2CC(N3CCC(F)(F)C3)C[C@@H]12
InChIInChI=1S/C22H27F4N5O/c1-11(2)31-17(8-16(29-31)12-5-18(32-21(23)24)20(27)28-9-12)19-14-6-13(7-15(14)19)30-4-3-22(25,26)10-30/h5,8-9,11,13-15,19,21H,3-4,6-7,10H2,1-2H3,(H2,27,28)/t13?,14-,15+,19?
InChIKeyKRAAWOZPEJIEBM-LVFIWVQCSA-N
MW453.48 g/mol
LogP4.54
Rot. Bonds6

About 3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(3,3-difluoropyrrolidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine

3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(3,3-difluoropyrrolidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine (PubChem CID 118161589) has the molecular formula C22H27F4N5O and a molecular weight of 453.48 g/mol. Its IUPAC name is 3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(3,3-difluoropyrrolidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(3,3-difluoropyrrolidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine
PubChem CID118161589
Molecular FormulaC22H27F4N5O
Molecular Weight453.48 g/mol
Exact Mass453.22
IUPAC Name3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(3,3-difluoropyrrolidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine
SMILESCC(C)n1nc(-c2cnc(N)c(OC(F)F)c2)cc1C1[C@H]2CC(N3CCC(F)(F)C3)C[C@@H]12
InChIInChI=1S/C22H27F4N5O/c1-11(2)31-17(8-16(29-31)12-5-18(32-21(23)24)20(27)28-9-12)19-14-6-13(7-15(14)19)30-4-3-22(25,26)10-30/h5,8-9,11,13-15,19,21H,3-4,6-7,10H2,1-2H3,(H2,27,28)/t13?,14-,15+,19?
InChIKeyKRAAWOZPEJIEBM-LVFIWVQCSA-N
XLogP4.54
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(3,3-difluoropyrrolidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(3,3-difluoropyrrolidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine?
The IUPAC name of 3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(3,3-difluoropyrrolidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine (CID 118161589) is 3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(3,3-difluoropyrrolidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine.
What is the SMILES notation for 3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(3,3-difluoropyrrolidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine?
The canonical SMILES for 3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(3,3-difluoropyrrolidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine is CC(C)n1nc(-c2cnc(N)c(OC(F)F)c2)cc1C1[C@H]2CC(N3CCC(F)(F)C3)C[C@@H]12.
What is the InChIKey of 3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(3,3-difluoropyrrolidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine?
The InChIKey is KRAAWOZPEJIEBM-LVFIWVQCSA-N. The full InChI is InChI=1S/C22H27F4N5O/c1-11(2)31-17(8-16(29-31)12-5-18(32-21(23)24)20(27)28-9-12)19-14-6-13(7-15(14)19)30-4-3-22(25,26)10-30/h5,8-9,11,13-15,19,21H,3-4,6-7,10H2,1-2H3,(H2,27,28)/t13?,14-,15+,19?.
What are the key properties of 3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(3,3-difluoropyrrolidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine?
3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(3,3-difluoropyrrolidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine has a molecular weight of 453.48 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(3,3-difluoropyrrolidin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine is sourced from PubChem (CID 118161589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).