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

C22H28F3N5O2S — CID 118161658

IUPAC5-[5-[(1R,5S)-3-(1,1-dioxo-1,4-thiazinan-4-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(N3CCS(=O)(=O)CC3)C[C@@H]12
InChIInChI=1S/C22H28F3N5O2S/c1-12(2)30-19(10-18(28-30)13-7-17(22(23,24)25)21(26)27-11-13)20-15-8-14(9-16(15)20)29-3-5-33(31,32)6-4-29/h7,10-12,14-16,20H,3-6,8-9H2,1-2H3,(H2,26,27)/t14?,15-,16+,20?
InChIKeyCBMHJAXYHRHTOU-QKSYQBNISA-N
MW483.56 g/mol
LogP3.35
Rot. Bonds4

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

5-[5-[(1R,5S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 118161658) has the molecular formula C22H28F3N5O2S and a molecular weight of 483.56 g/mol. Its IUPAC name is 5-[5-[(1R,5S)-3-(1,1-dioxo-1,4-thiazinan-4-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-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID118161658
Molecular FormulaC22H28F3N5O2S
Molecular Weight483.56 g/mol
Exact Mass483.19
IUPAC Name5-[5-[(1R,5S)-3-(1,1-dioxo-1,4-thiazinan-4-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(N3CCS(=O)(=O)CC3)C[C@@H]12
InChIInChI=1S/C22H28F3N5O2S/c1-12(2)30-19(10-18(28-30)13-7-17(22(23,24)25)21(26)27-11-13)20-15-8-14(9-16(15)20)29-3-5-33(31,32)6-4-29/h7,10-12,14-16,20H,3-6,8-9H2,1-2H3,(H2,26,27)/t14?,15-,16+,20?
InChIKeyCBMHJAXYHRHTOU-QKSYQBNISA-N
XLogP3.35
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[5-[(1R,5S)-3-(1,1-dioxo-1,4-thiazinan-4-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-(1,1-dioxo-1,4-thiazinan-4-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-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 118161658) is 5-[5-[(1R,5S)-3-(1,1-dioxo-1,4-thiazinan-4-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-(1,1-dioxo-1,4-thiazinan-4-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-(1,1-dioxo-1,4-thiazinan-4-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(N3CCS(=O)(=O)CC3)C[C@@H]12.
What is the InChIKey of 5-[5-[(1R,5S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is CBMHJAXYHRHTOU-QKSYQBNISA-N. The full InChI is InChI=1S/C22H28F3N5O2S/c1-12(2)30-19(10-18(28-30)13-7-17(22(23,24)25)21(26)27-11-13)20-15-8-14(9-16(15)20)29-3-5-33(31,32)6-4-29/h7,10-12,14-16,20H,3-6,8-9H2,1-2H3,(H2,26,27)/t14?,15-,16+,20?.
What are the key properties of 5-[5-[(1R,5S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
5-[5-[(1R,5S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 483.56 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1R,5S)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 118161658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).