3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine

C23H32F2N6O — CID 118161607

IUPAC3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(4-methylpiperazin-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(N3CCN(C)CC3)C[C@@H]12
InChIInChI=1S/C23H32F2N6O/c1-13(2)31-19(11-18(28-31)14-8-20(32-23(24)25)22(26)27-12-14)21-16-9-15(10-17(16)21)30-6-4-29(3)5-7-30/h8,11-13,15-17,21,23H,4-7,9-10H2,1-3H3,(H2,26,27)/t15?,16-,17+,21?
InChIKeyPMXUCEJXYJYUIJ-RWUJISRFSA-N
MW446.55 g/mol
LogP3.45
Rot. Bonds6

About 3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine

3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine (PubChem CID 118161607) has the molecular formula C23H32F2N6O and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine
PubChem CID118161607
Molecular FormulaC23H32F2N6O
Molecular Weight446.55 g/mol
Exact Mass446.26
IUPAC Name3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(4-methylpiperazin-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(N3CCN(C)CC3)C[C@@H]12
InChIInChI=1S/C23H32F2N6O/c1-13(2)31-19(11-18(28-31)14-8-20(32-23(24)25)22(26)27-12-14)21-16-9-15(10-17(16)21)30-6-4-29(3)5-7-30/h8,11-13,15-17,21,23H,4-7,9-10H2,1-3H3,(H2,26,27)/t15?,16-,17+,21?
InChIKeyPMXUCEJXYJYUIJ-RWUJISRFSA-N
XLogP3.45
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(4-methylpiperazin-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-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine (CID 118161607) is 3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(4-methylpiperazin-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-(4-methylpiperazin-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-(4-methylpiperazin-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(N3CCN(C)CC3)C[C@@H]12.
What is the InChIKey of 3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine?
The InChIKey is PMXUCEJXYJYUIJ-RWUJISRFSA-N. The full InChI is InChI=1S/C23H32F2N6O/c1-13(2)31-19(11-18(28-31)14-8-20(32-23(24)25)22(26)27-12-14)21-16-9-15(10-17(16)21)30-6-4-29(3)5-7-30/h8,11-13,15-17,21,23H,4-7,9-10H2,1-3H3,(H2,26,27)/t15?,16-,17+,21?.
What are the key properties of 3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine?
3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine has a molecular weight of 446.55 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine is sourced from PubChem (CID 118161607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).