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

C20H21F3N6O2S — CID 73438082

IUPAC5-amino-N-[5-[(2R,5R)-5-amino-6-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]1CC[C@@H](N)C(F)CO1
InChIInChI=1S/C20H21F3N6O2S/c1-29-17(14-6-5-12(24)11(23)8-31-14)13(7-26-29)27-19(30)16-18(25)32-20(28-16)15-9(21)3-2-4-10(15)22/h2-4,7,11-12,14H,5-6,8,24-25H2,1H3,(H,27,30)/t11?,12-,14-/m1/s1
InChIKeyGVRONTFMKDHPGJ-JWCMVYSZSA-N
MW466.49 g/mol
LogP3.17
Rot. Bonds4

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

5-amino-N-[5-[(2R,5R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 73438082) has the molecular formula C20H21F3N6O2S and a molecular weight of 466.49 g/mol. Its IUPAC name is 5-amino-N-[5-[(2R,5R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[5-[(2R,5R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID73438082
Molecular FormulaC20H21F3N6O2S
Molecular Weight466.49 g/mol
Exact Mass466.14
IUPAC Name5-amino-N-[5-[(2R,5R)-5-amino-6-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]1CC[C@@H](N)C(F)CO1
InChIInChI=1S/C20H21F3N6O2S/c1-29-17(14-6-5-12(24)11(23)8-31-14)13(7-26-29)27-19(30)16-18(25)32-20(28-16)15-9(21)3-2-4-10(15)22/h2-4,7,11-12,14H,5-6,8,24-25H2,1H3,(H,27,30)/t11?,12-,14-/m1/s1
InChIKeyGVRONTFMKDHPGJ-JWCMVYSZSA-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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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-[(2R,5R)-5-amino-6-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,5R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 73438082) is 5-amino-N-[5-[(2R,5R)-5-amino-6-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,5R)-5-amino-6-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,5R)-5-amino-6-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]1CC[C@@H](N)C(F)CO1.
What is the InChIKey of 5-amino-N-[5-[(2R,5R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is GVRONTFMKDHPGJ-JWCMVYSZSA-N. The full InChI is InChI=1S/C20H21F3N6O2S/c1-29-17(14-6-5-12(24)11(23)8-31-14)13(7-26-29)27-19(30)16-18(25)32-20(28-16)15-9(21)3-2-4-10(15)22/h2-4,7,11-12,14H,5-6,8,24-25H2,1H3,(H,27,30)/t11?,12-,14-/m1/s1.
What are the key properties of 5-amino-N-[5-[(2R,5R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
5-amino-N-[5-[(2R,5R)-5-amino-6-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,5R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 73438082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).