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

C22H24F3N5O3S — CID 86713936

IUPACN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-ethoxy-2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCCOc1ccc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)c1F
InChIInChI=1S/C22H24F3N5O3S/c1-3-32-16-6-4-11(23)18(19(16)25)22-29-15(10-34-22)21(31)28-14-8-27-30(2)20(14)17-7-5-13(26)12(24)9-33-17/h4,6,8,10,12-13,17H,3,5,7,9,26H2,1-2H3,(H,28,31)/t12-,13-,17+/m1/s1
InChIKeyZMUVGEVMOCATMC-XNJGSVPQSA-N
MW495.53 g/mol
LogP3.99
Rot. Bonds6

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

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-ethoxy-2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 86713936) has the molecular formula C22H24F3N5O3S and a molecular weight of 495.53 g/mol. Its IUPAC name is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-ethoxy-2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-ethoxy-2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID86713936
Molecular FormulaC22H24F3N5O3S
Molecular Weight495.53 g/mol
Exact Mass495.16
IUPAC NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-ethoxy-2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
SMILESCCOc1ccc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)c1F
InChIInChI=1S/C22H24F3N5O3S/c1-3-32-16-6-4-11(23)18(19(16)25)22-29-15(10-34-22)21(31)28-14-8-27-30(2)20(14)17-7-5-13(26)12(24)9-33-17/h4,6,8,10,12-13,17H,3,5,7,9,26H2,1-2H3,(H,28,31)/t12-,13-,17+/m1/s1
InChIKeyZMUVGEVMOCATMC-XNJGSVPQSA-N
XLogP3.99
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-ethoxy-2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-ethoxy-2,6-difluorophenyl)-1,3-thiazole-4-carboxamide (CID 86713936) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-ethoxy-2,6-difluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-ethoxy-2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-ethoxy-2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is CCOc1ccc(F)c(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)c1F.
What is the InChIKey of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-ethoxy-2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is ZMUVGEVMOCATMC-XNJGSVPQSA-N. The full InChI is InChI=1S/C22H24F3N5O3S/c1-3-32-16-6-4-11(23)18(19(16)25)22-29-15(10-34-22)21(31)28-14-8-27-30(2)20(14)17-7-5-13(26)12(24)9-33-17/h4,6,8,10,12-13,17H,3,5,7,9,26H2,1-2H3,(H,28,31)/t12-,13-,17+/m1/s1.
What are the key properties of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-ethoxy-2,6-difluorophenyl)-1,3-thiazole-4-carboxamide?
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-ethoxy-2,6-difluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 495.53 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-(3-ethoxy-2,6-difluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 86713936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).