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

C24H34F2N6O — CID 118161581

IUPAC3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(2,4-dimethylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine
SMILESCC1CN(C)CCN1C1C[C@@H]2C(c3cc(-c4cnc(N)c(OC(F)F)c4)nn3C(C)C)[C@@H]2C1
InChIInChI=1S/C24H34F2N6O/c1-13(2)32-20(10-19(29-32)15-7-21(33-24(25)26)23(27)28-11-15)22-17-8-16(9-18(17)22)31-6-5-30(4)12-14(31)3/h7,10-11,13-14,16-18,22,24H,5-6,8-9,12H2,1-4H3,(H2,27,28)/t14?,16?,17-,18+,22?
InChIKeyGMAQQAGBIPSTDC-QNIZIVBUSA-N
MW460.57 g/mol
LogP3.84
Rot. Bonds6

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

3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(2,4-dimethylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine (PubChem CID 118161581) has the molecular formula C24H34F2N6O and a molecular weight of 460.57 g/mol. Its IUPAC name is 3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(2,4-dimethylpiperazin-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-(2,4-dimethylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine
PubChem CID118161581
Molecular FormulaC24H34F2N6O
Molecular Weight460.57 g/mol
Exact Mass460.28
IUPAC Name3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(2,4-dimethylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine
SMILESCC1CN(C)CCN1C1C[C@@H]2C(c3cc(-c4cnc(N)c(OC(F)F)c4)nn3C(C)C)[C@@H]2C1
InChIInChI=1S/C24H34F2N6O/c1-13(2)32-20(10-19(29-32)15-7-21(33-24(25)26)23(27)28-11-15)22-17-8-16(9-18(17)22)31-6-5-30(4)12-14(31)3/h7,10-11,13-14,16-18,22,24H,5-6,8-9,12H2,1-4H3,(H2,27,28)/t14?,16?,17-,18+,22?
InChIKeyGMAQQAGBIPSTDC-QNIZIVBUSA-N
XLogP3.84
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(2,4-dimethylpiperazin-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-(2,4-dimethylpiperazin-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-(2,4-dimethylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine (CID 118161581) is 3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(2,4-dimethylpiperazin-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-(2,4-dimethylpiperazin-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-(2,4-dimethylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine is CC1CN(C)CCN1C1C[C@@H]2C(c3cc(-c4cnc(N)c(OC(F)F)c4)nn3C(C)C)[C@@H]2C1.
What is the InChIKey of 3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(2,4-dimethylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine?
The InChIKey is GMAQQAGBIPSTDC-QNIZIVBUSA-N. The full InChI is InChI=1S/C24H34F2N6O/c1-13(2)32-20(10-19(29-32)15-7-21(33-24(25)26)23(27)28-11-15)22-17-8-16(9-18(17)22)31-6-5-30(4)12-14(31)3/h7,10-11,13-14,16-18,22,24H,5-6,8-9,12H2,1-4H3,(H2,27,28)/t14?,16?,17-,18+,22?.
What are the key properties of 3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(2,4-dimethylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine?
3-(difluoromethoxy)-5-[5-[(1R,5S)-3-(2,4-dimethylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine has a molecular weight of 460.57 g/mol, XLogP of 3.84, 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-(2,4-dimethylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine is sourced from PubChem (CID 118161581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).