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

C23H31F3N6 — CID 118161610

IUPAC5-[5-[(1R,5S)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1[C@H]2CC(N3CCN(C)CC3)C[C@@H]12
InChIInChI=1S/C23H31F3N6/c1-13(2)32-20(11-19(29-32)14-8-18(23(24,25)26)22(27)28-12-14)21-16-9-15(10-17(16)21)31-6-4-30(3)5-7-31/h8,11-13,15-17,21H,4-7,9-10H2,1-3H3,(H2,27,28)/t15?,16-,17+,21?
InChIKeyZVOFFTJHIVKFLT-RWUJISRFSA-N
MW448.54 g/mol
LogP3.87
Rot. Bonds4

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

5-[5-[(1R,5S)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 118161610) has the molecular formula C23H31F3N6 and a molecular weight of 448.54 g/mol. Its IUPAC name is 5-[5-[(1R,5S)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[5-[(1R,5S)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID118161610
Molecular FormulaC23H31F3N6
Molecular Weight448.54 g/mol
Exact Mass448.26
IUPAC Name5-[5-[(1R,5S)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1[C@H]2CC(N3CCN(C)CC3)C[C@@H]12
InChIInChI=1S/C23H31F3N6/c1-13(2)32-20(11-19(29-32)14-8-18(23(24,25)26)22(27)28-12-14)21-16-9-15(10-17(16)21)31-6-4-30(3)5-7-31/h8,11-13,15-17,21H,4-7,9-10H2,1-3H3,(H2,27,28)/t15?,16-,17+,21?
InChIKeyZVOFFTJHIVKFLT-RWUJISRFSA-N
XLogP3.87
TPSA63.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1R,5S)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[5-[(1R,5S)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 118161610) is 5-[5-[(1R,5S)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[5-[(1R,5S)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[5-[(1R,5S)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine is CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1[C@H]2CC(N3CCN(C)CC3)C[C@@H]12.
What is the InChIKey of 5-[5-[(1R,5S)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is ZVOFFTJHIVKFLT-RWUJISRFSA-N. The full InChI is InChI=1S/C23H31F3N6/c1-13(2)32-20(11-19(29-32)14-8-18(23(24,25)26)22(27)28-12-14)21-16-9-15(10-17(16)21)31-6-4-30(3)5-7-31/h8,11-13,15-17,21H,4-7,9-10H2,1-3H3,(H2,27,28)/t15?,16-,17+,21?.
What are the key properties of 5-[5-[(1R,5S)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
5-[5-[(1R,5S)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 448.54 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1R,5S)-3-(4-methylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 118161610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).