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

C24H33F3N6 — CID 118161603

IUPAC5-[5-[(1S,5R)-3-(4-ethylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCCN1CCN(C2C[C@@H]3C(c4cc(-c5cnc(N)c(C(F)(F)F)c5)nn4C(C)C)[C@@H]3C2)CC1
InChIInChI=1S/C24H33F3N6/c1-4-31-5-7-32(8-6-31)16-10-17-18(11-16)22(17)21-12-20(30-33(21)14(2)3)15-9-19(24(25,26)27)23(28)29-13-15/h9,12-14,16-18,22H,4-8,10-11H2,1-3H3,(H2,28,29)/t16?,17-,18+,22?
InChIKeyKCCYGXOMDVOSSH-CXOKAFIMSA-N
MW462.56 g/mol
LogP4.26
Rot. Bonds5

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

5-[5-[(1S,5R)-3-(4-ethylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 118161603) has the molecular formula C24H33F3N6 and a molecular weight of 462.56 g/mol. Its IUPAC name is 5-[5-[(1S,5R)-3-(4-ethylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[5-[(1S,5R)-3-(4-ethylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID118161603
Molecular FormulaC24H33F3N6
Molecular Weight462.56 g/mol
Exact Mass462.27
IUPAC Name5-[5-[(1S,5R)-3-(4-ethylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCCN1CCN(C2C[C@@H]3C(c4cc(-c5cnc(N)c(C(F)(F)F)c5)nn4C(C)C)[C@@H]3C2)CC1
InChIInChI=1S/C24H33F3N6/c1-4-31-5-7-32(8-6-31)16-10-17-18(11-16)22(17)21-12-20(30-33(21)14(2)3)15-9-19(24(25,26)27)23(28)29-13-15/h9,12-14,16-18,22H,4-8,10-11H2,1-3H3,(H2,28,29)/t16?,17-,18+,22?
InChIKeyKCCYGXOMDVOSSH-CXOKAFIMSA-N
XLogP4.26
TPSA63.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[5-[(1S,5R)-3-(4-ethylpiperazin-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-[(1S,5R)-3-(4-ethylpiperazin-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-[(1S,5R)-3-(4-ethylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 118161603) is 5-[5-[(1S,5R)-3-(4-ethylpiperazin-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-[(1S,5R)-3-(4-ethylpiperazin-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-[(1S,5R)-3-(4-ethylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine is CCN1CCN(C2C[C@@H]3C(c4cc(-c5cnc(N)c(C(F)(F)F)c5)nn4C(C)C)[C@@H]3C2)CC1.
What is the InChIKey of 5-[5-[(1S,5R)-3-(4-ethylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is KCCYGXOMDVOSSH-CXOKAFIMSA-N. The full InChI is InChI=1S/C24H33F3N6/c1-4-31-5-7-32(8-6-31)16-10-17-18(11-16)22(17)21-12-20(30-33(21)14(2)3)15-9-19(24(25,26)27)23(28)29-13-15/h9,12-14,16-18,22H,4-8,10-11H2,1-3H3,(H2,28,29)/t16?,17-,18+,22?.
What are the key properties of 5-[5-[(1S,5R)-3-(4-ethylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
5-[5-[(1S,5R)-3-(4-ethylpiperazin-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 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1S,5R)-3-(4-ethylpiperazin-1-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 118161603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).