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

C24H26F3N5O4S — CID 73438362

IUPACN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2csc(-c3c(F)cc(O[C@H]4CCOC4)cc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C24H26F3N5O4S/c1-32-22(20-3-2-17(28)16(27)10-35-20)18(8-29-32)30-23(33)19-11-37-24(31-19)21-14(25)6-13(7-15(21)26)36-12-4-5-34-9-12/h6-8,11-12,16-17,20H,2-5,9-10,28H2,1H3,(H,30,33)/t12-,16+,17+,20-/m0/s1
InChIKeyFLBYITLVRZUOTE-MYEBOKNISA-N
MW537.56 g/mol
LogP3.76
Rot. Bonds6

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

N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-1,3-thiazole-4-carboxamide (PubChem CID 73438362) has the molecular formula C24H26F3N5O4S and a molecular weight of 537.56 g/mol. Its IUPAC name is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-1,3-thiazole-4-carboxamide
PubChem CID73438362
Molecular FormulaC24H26F3N5O4S
Molecular Weight537.56 g/mol
Exact Mass537.17
IUPAC NameN-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-1,3-thiazole-4-carboxamide
SMILESCn1ncc(NC(=O)c2csc(-c3c(F)cc(O[C@H]4CCOC4)cc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1
InChIInChI=1S/C24H26F3N5O4S/c1-32-22(20-3-2-17(28)16(27)10-35-20)18(8-29-32)30-23(33)19-11-37-24(31-19)21-14(25)6-13(7-15(21)26)36-12-4-5-34-9-12/h6-8,11-12,16-17,20H,2-5,9-10,28H2,1H3,(H,30,33)/t12-,16+,17+,20-/m0/s1
InChIKeyFLBYITLVRZUOTE-MYEBOKNISA-N
XLogP3.76
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.56
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-1,3-thiazole-4-carboxamide with MolForge

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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-[2,6-difluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-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-[2,6-difluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-1,3-thiazole-4-carboxamide (CID 73438362) is N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-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-[2,6-difluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-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-[2,6-difluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-1,3-thiazole-4-carboxamide is Cn1ncc(NC(=O)c2csc(-c3c(F)cc(O[C@H]4CCOC4)cc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1.
What is the InChIKey of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is FLBYITLVRZUOTE-MYEBOKNISA-N. The full InChI is InChI=1S/C24H26F3N5O4S/c1-32-22(20-3-2-17(28)16(27)10-35-20)18(8-29-32)30-23(33)19-11-37-24(31-19)21-14(25)6-13(7-15(21)26)36-12-4-5-34-9-12/h6-8,11-12,16-17,20H,2-5,9-10,28H2,1H3,(H,30,33)/t12-,16+,17+,20-/m0/s1.
What are the key properties of N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-1,3-thiazole-4-carboxamide?
N-[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]-2-[2,6-difluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 537.56 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-[2,6-difluoro-4-[(3S)-oxolan-3-yl]oxyphenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 73438362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).