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

C24H33F3N6 — CID 118161596

IUPAC5-[5-[(1R,5S)-3-(2,4-dimethylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCC1CN(C)CCN1C1C[C@@H]2C(c3cc(-c4cnc(N)c(C(F)(F)F)c4)nn3C(C)C)[C@@H]2C1
InChIInChI=1S/C24H33F3N6/c1-13(2)33-21(10-20(30-33)15-7-19(24(25,26)27)23(28)29-11-15)22-17-8-16(9-18(17)22)32-6-5-31(4)12-14(32)3/h7,10-11,13-14,16-18,22H,5-6,8-9,12H2,1-4H3,(H2,28,29)/t14?,16?,17-,18+,22?
InChIKeyDMYWJMBTZCYUNG-QNIZIVBUSA-N
MW462.56 g/mol
LogP4.25
Rot. Bonds4

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

5-[5-[(1R,5S)-3-(2,4-dimethylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 118161596) has the molecular formula C24H33F3N6 and a molecular weight of 462.56 g/mol. Its IUPAC name is 5-[5-[(1R,5S)-3-(2,4-dimethylpiperazin-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-(2,4-dimethylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID118161596
Molecular FormulaC24H33F3N6
Molecular Weight462.56 g/mol
Exact Mass462.27
IUPAC Name5-[5-[(1R,5S)-3-(2,4-dimethylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCC1CN(C)CCN1C1C[C@@H]2C(c3cc(-c4cnc(N)c(C(F)(F)F)c4)nn3C(C)C)[C@@H]2C1
InChIInChI=1S/C24H33F3N6/c1-13(2)33-21(10-20(30-33)15-7-19(24(25,26)27)23(28)29-11-15)22-17-8-16(9-18(17)22)32-6-5-31(4)12-14(32)3/h7,10-11,13-14,16-18,22H,5-6,8-9,12H2,1-4H3,(H2,28,29)/t14?,16?,17-,18+,22?
InChIKeyDMYWJMBTZCYUNG-QNIZIVBUSA-N
XLogP4.25
TPSA63.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[5-[(1R,5S)-3-(2,4-dimethylpiperazin-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-(2,4-dimethylpiperazin-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-(2,4-dimethylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 118161596) is 5-[5-[(1R,5S)-3-(2,4-dimethylpiperazin-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-(2,4-dimethylpiperazin-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-(2,4-dimethylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine is CC1CN(C)CCN1C1C[C@@H]2C(c3cc(-c4cnc(N)c(C(F)(F)F)c4)nn3C(C)C)[C@@H]2C1.
What is the InChIKey of 5-[5-[(1R,5S)-3-(2,4-dimethylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is DMYWJMBTZCYUNG-QNIZIVBUSA-N. The full InChI is InChI=1S/C24H33F3N6/c1-13(2)33-21(10-20(30-33)15-7-19(24(25,26)27)23(28)29-11-15)22-17-8-16(9-18(17)22)32-6-5-31(4)12-14(32)3/h7,10-11,13-14,16-18,22H,5-6,8-9,12H2,1-4H3,(H2,28,29)/t14?,16?,17-,18+,22?.
What are the key properties of 5-[5-[(1R,5S)-3-(2,4-dimethylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
5-[5-[(1R,5S)-3-(2,4-dimethylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 462.56 g/mol, XLogP of 4.25, 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-(2,4-dimethylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 118161596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).