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

C23H30F3N5O2S — CID 146845779

IUPAC5-[1-butan-2-yl-5-[(1S,5R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCCC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1[C@H]2CC(N3CCS(=O)(=O)CC3)C[C@@H]12
InChIInChI=1S/C23H30F3N5O2S/c1-3-13(2)31-20(11-19(29-31)14-8-18(23(24,25)26)22(27)28-12-14)21-16-9-15(10-17(16)21)30-4-6-34(32,33)7-5-30/h8,11-13,15-17,21H,3-7,9-10H2,1-2H3,(H2,27,28)/t13?,15?,16-,17+,21?
InChIKeySHAQQKFYOOIBAY-QCAZVVJESA-N
MW497.59 g/mol
LogP3.74
Rot. Bonds5

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

5-[1-butan-2-yl-5-[(1S,5R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 146845779) has the molecular formula C23H30F3N5O2S and a molecular weight of 497.59 g/mol. Its IUPAC name is 5-[1-butan-2-yl-5-[(1S,5R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[1-butan-2-yl-5-[(1S,5R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID146845779
Molecular FormulaC23H30F3N5O2S
Molecular Weight497.59 g/mol
Exact Mass497.21
IUPAC Name5-[1-butan-2-yl-5-[(1S,5R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCCC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1[C@H]2CC(N3CCS(=O)(=O)CC3)C[C@@H]12
InChIInChI=1S/C23H30F3N5O2S/c1-3-13(2)31-20(11-19(29-31)14-8-18(23(24,25)26)22(27)28-12-14)21-16-9-15(10-17(16)21)30-4-6-34(32,33)7-5-30/h8,11-13,15-17,21H,3-7,9-10H2,1-2H3,(H2,27,28)/t13?,15?,16-,17+,21?
InChIKeySHAQQKFYOOIBAY-QCAZVVJESA-N
XLogP3.74
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[1-butan-2-yl-5-[(1S,5R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-butan-2-yl-5-[(1S,5R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[1-butan-2-yl-5-[(1S,5R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 146845779) is 5-[1-butan-2-yl-5-[(1S,5R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[1-butan-2-yl-5-[(1S,5R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[1-butan-2-yl-5-[(1S,5R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine is CCC(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-[1-butan-2-yl-5-[(1S,5R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is SHAQQKFYOOIBAY-QCAZVVJESA-N. The full InChI is InChI=1S/C23H30F3N5O2S/c1-3-13(2)31-20(11-19(29-31)14-8-18(23(24,25)26)22(27)28-12-14)21-16-9-15(10-17(16)21)30-4-6-34(32,33)7-5-30/h8,11-13,15-17,21H,3-7,9-10H2,1-2H3,(H2,27,28)/t13?,15?,16-,17+,21?.
What are the key properties of 5-[1-butan-2-yl-5-[(1S,5R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?
5-[1-butan-2-yl-5-[(1S,5R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 497.59 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-butan-2-yl-5-[(1S,5R)-3-(1,1-dioxo-1,4-thiazinan-4-yl)-6-bicyclo[3.1.0]hexanyl]pyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 146845779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).