2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-[4-(6-bromopyrazolo[1,5-a]pyridin-3-yl)-5-methyl-1,3-thiazol-2-yl]ethanone

C19H19BrF2N4OS — CID 58386015

IUPAC2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-[4-(6-bromopyrazolo[1,5-a]pyridin-3-yl)-5-methyl-1,3-thiazol-2-yl]ethanone
SMILESCc1sc(C(=O)C[C@@H]2[C@H](N)CCCC2(F)F)nc1-c1cnn2cc(Br)ccc12
InChIInChI=1S/C19H19BrF2N4OS/c1-10-17(12-8-24-26-9-11(20)4-5-15(12)26)25-18(28-10)16(27)7-13-14(23)3-2-6-19(13,21)22/h4-5,8-9,13-14H,2-3,6-7,23H2,1H3/t13-,14-/m1/s1
InChIKeyGLUXNRPBRIOLKR-ZIAGYGMSSA-N
MW469.36 g/mol
LogP4.86
Rot. Bonds4

About 2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-[4-(6-bromopyrazolo[1,5-a]pyridin-3-yl)-5-methyl-1,3-thiazol-2-yl]ethanone

2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-[4-(6-bromopyrazolo[1,5-a]pyridin-3-yl)-5-methyl-1,3-thiazol-2-yl]ethanone (PubChem CID 58386015) has the molecular formula C19H19BrF2N4OS and a molecular weight of 469.36 g/mol. Its IUPAC name is 2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-[4-(6-bromopyrazolo[1,5-a]pyridin-3-yl)-5-methyl-1,3-thiazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-[4-(6-bromopyrazolo[1,5-a]pyridin-3-yl)-5-methyl-1,3-thiazol-2-yl]ethanone
PubChem CID58386015
Molecular FormulaC19H19BrF2N4OS
Molecular Weight469.36 g/mol
Exact Mass468.04
IUPAC Name2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-[4-(6-bromopyrazolo[1,5-a]pyridin-3-yl)-5-methyl-1,3-thiazol-2-yl]ethanone
SMILESCc1sc(C(=O)C[C@@H]2[C@H](N)CCCC2(F)F)nc1-c1cnn2cc(Br)ccc12
InChIInChI=1S/C19H19BrF2N4OS/c1-10-17(12-8-24-26-9-11(20)4-5-15(12)26)25-18(28-10)16(27)7-13-14(23)3-2-6-19(13,21)22/h4-5,8-9,13-14H,2-3,6-7,23H2,1H3/t13-,14-/m1/s1
InChIKeyGLUXNRPBRIOLKR-ZIAGYGMSSA-N
XLogP4.86
TPSA73.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-[4-(6-bromopyrazolo[1,5-a]pyridin-3-yl)-5-methyl-1,3-thiazol-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-[4-(6-bromopyrazolo[1,5-a]pyridin-3-yl)-5-methyl-1,3-thiazol-2-yl]ethanone?
The IUPAC name of 2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-[4-(6-bromopyrazolo[1,5-a]pyridin-3-yl)-5-methyl-1,3-thiazol-2-yl]ethanone (CID 58386015) is 2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-[4-(6-bromopyrazolo[1,5-a]pyridin-3-yl)-5-methyl-1,3-thiazol-2-yl]ethanone.
What is the SMILES notation for 2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-[4-(6-bromopyrazolo[1,5-a]pyridin-3-yl)-5-methyl-1,3-thiazol-2-yl]ethanone?
The canonical SMILES for 2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-[4-(6-bromopyrazolo[1,5-a]pyridin-3-yl)-5-methyl-1,3-thiazol-2-yl]ethanone is Cc1sc(C(=O)C[C@@H]2[C@H](N)CCCC2(F)F)nc1-c1cnn2cc(Br)ccc12.
What is the InChIKey of 2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-[4-(6-bromopyrazolo[1,5-a]pyridin-3-yl)-5-methyl-1,3-thiazol-2-yl]ethanone?
The InChIKey is GLUXNRPBRIOLKR-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H19BrF2N4OS/c1-10-17(12-8-24-26-9-11(20)4-5-15(12)26)25-18(28-10)16(27)7-13-14(23)3-2-6-19(13,21)22/h4-5,8-9,13-14H,2-3,6-7,23H2,1H3/t13-,14-/m1/s1.
What are the key properties of 2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-[4-(6-bromopyrazolo[1,5-a]pyridin-3-yl)-5-methyl-1,3-thiazol-2-yl]ethanone?
2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-[4-(6-bromopyrazolo[1,5-a]pyridin-3-yl)-5-methyl-1,3-thiazol-2-yl]ethanone has a molecular weight of 469.36 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,6R)-6-amino-2,2-difluorocyclohexyl]-1-[4-(6-bromopyrazolo[1,5-a]pyridin-3-yl)-5-methyl-1,3-thiazol-2-yl]ethanone is sourced from PubChem (CID 58386015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).