5-amino-N-[5-[(2R,4S,5S)-5-amino-4-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

C20H21F3N6O2S — CID 90072677

IUPAC5-amino-N-[5-[(2R,4S,5S)-5-amino-4-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@H]1C[C@H](F)[C@@H](N)CCO1
InChIInChI=1S/C20H21F3N6O2S/c1-29-17(14-7-11(23)12(24)5-6-31-14)13(8-26-29)27-19(30)16-18(25)32-20(28-16)15-9(21)3-2-4-10(15)22/h2-4,8,11-12,14H,5-7,24-25H2,1H3,(H,27,30)/t11-,12-,14+/m0/s1
InChIKeyZNKBCQQYCPIUSJ-SGMGOOAPSA-N
MW466.49 g/mol
LogP3.17
Rot. Bonds4

About 5-amino-N-[5-[(2R,4S,5S)-5-amino-4-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide

5-amino-N-[5-[(2R,4S,5S)-5-amino-4-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 90072677) has the molecular formula C20H21F3N6O2S and a molecular weight of 466.49 g/mol. Its IUPAC name is 5-amino-N-[5-[(2R,4S,5S)-5-amino-4-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[5-[(2R,4S,5S)-5-amino-4-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID90072677
Molecular FormulaC20H21F3N6O2S
Molecular Weight466.49 g/mol
Exact Mass466.14
IUPAC Name5-amino-N-[5-[(2R,4S,5S)-5-amino-4-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@H]1C[C@H](F)[C@@H](N)CCO1
InChIInChI=1S/C20H21F3N6O2S/c1-29-17(14-7-11(23)12(24)5-6-31-14)13(8-26-29)27-19(30)16-18(25)32-20(28-16)15-9(21)3-2-4-10(15)22/h2-4,8,11-12,14H,5-7,24-25H2,1H3,(H,27,30)/t11-,12-,14+/m0/s1
InChIKeyZNKBCQQYCPIUSJ-SGMGOOAPSA-N
XLogP3.17
TPSA121.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-amino-2-(2,6-difluorophenyl)-N-[5-(5-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 144595114
5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-6-methylphenyl)-1,3-thiazole-4-carboxamide
CID 86713957
5-amino-N-[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-fluoro-6-methylphenyl)-1,3-thiazole-4-carboxamide
CID 86713928
5-amino-N-[5-(5-amino-6-methoxyoxepan-2-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 123862988
5-amino-N-[5-[(5S,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 90071998
5-amino-N-[5-(4-amino-5-fluoroazepan-1-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 76794440
5-amino-N-[5-[(2S,5R,6R)-5-amino-6-methoxyoxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2-chloro-6-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 86713933
5-amino-N-[5-(4-aminopiperidin-1-yl)-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 53482333
5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-chloro-2-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 86713965
5-amino-N-[5-(5-amino-6-fluorooxepan-2-yl)-1-methylpyrazol-4-yl]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 123472887
5-amino-N-[5-[(4S,5S)-4-amino-5-fluoroazepan-1-yl]-1-cyclopropylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
CID 86680113
5-amino-N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 86713885

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-[(2R,4S,5S)-5-amino-4-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[5-[(2R,4S,5S)-5-amino-4-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 90072677) is 5-amino-N-[5-[(2R,4S,5S)-5-amino-4-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[5-[(2R,4S,5S)-5-amino-4-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[5-[(2R,4S,5S)-5-amino-4-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@H]1C[C@H](F)[C@@H](N)CCO1.
What is the InChIKey of 5-amino-N-[5-[(2R,4S,5S)-5-amino-4-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is ZNKBCQQYCPIUSJ-SGMGOOAPSA-N. The full InChI is InChI=1S/C20H21F3N6O2S/c1-29-17(14-7-11(23)12(24)5-6-31-14)13(8-26-29)27-19(30)16-18(25)32-20(28-16)15-9(21)3-2-4-10(15)22/h2-4,8,11-12,14H,5-7,24-25H2,1H3,(H,27,30)/t11-,12-,14+/m0/s1.
What are the key properties of 5-amino-N-[5-[(2R,4S,5S)-5-amino-4-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
5-amino-N-[5-[(2R,4S,5S)-5-amino-4-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 466.49 g/mol, XLogP of 3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[5-[(2R,4S,5S)-5-amino-4-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 90072677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).