[[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,3,6-trifluorophenyl)-1,3-thiazol-4-yl]methanol

C20H21F4N5O2S — CID 134387450

IUPAC[[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,3,6-trifluorophenyl)-1,3-thiazol-4-yl]methanol
SMILESCn1ncc(NC(O)c2csc(-c3c(F)ccc(F)c3F)n2)c1[C@@H]1CC[C@@H](N)[C@@H](F)CO1
InChIInChI=1S/C20H21F4N5O2S/c1-29-18(15-5-4-12(25)11(23)7-31-15)13(6-26-29)27-19(30)14-8-32-20(28-14)16-9(21)2-3-10(22)17(16)24/h2-3,6,8,11-12,15,19,27,30H,4-5,7,25H2,1H3/t11-,12+,15-,19?/m0/s1
InChIKeyTXULOXRXKXOPQV-JRXQJCFNSA-N
MW471.48 g/mol
LogP3.58
Rot. Bonds5

About [[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,3,6-trifluorophenyl)-1,3-thiazol-4-yl]methanol

[[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,3,6-trifluorophenyl)-1,3-thiazol-4-yl]methanol (PubChem CID 134387450) has the molecular formula C20H21F4N5O2S and a molecular weight of 471.48 g/mol. Its IUPAC name is [[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,3,6-trifluorophenyl)-1,3-thiazol-4-yl]methanol.

Molecular Properties

Compound Name[[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,3,6-trifluorophenyl)-1,3-thiazol-4-yl]methanol
PubChem CID134387450
Molecular FormulaC20H21F4N5O2S
Molecular Weight471.48 g/mol
Exact Mass471.14
IUPAC Name[[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,3,6-trifluorophenyl)-1,3-thiazol-4-yl]methanol
SMILESCn1ncc(NC(O)c2csc(-c3c(F)ccc(F)c3F)n2)c1[C@@H]1CC[C@@H](N)[C@@H](F)CO1
InChIInChI=1S/C20H21F4N5O2S/c1-29-18(15-5-4-12(25)11(23)7-31-15)13(6-26-29)27-19(30)14-8-32-20(28-14)16-9(21)2-3-10(22)17(16)24/h2-3,6,8,11-12,15,19,27,30H,4-5,7,25H2,1H3/t11-,12+,15-,19?/m0/s1
InChIKeyTXULOXRXKXOPQV-JRXQJCFNSA-N
XLogP3.58
TPSA98.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,3,6-trifluorophenyl)-1,3-thiazol-4-yl]methanol?
The IUPAC name of [[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,3,6-trifluorophenyl)-1,3-thiazol-4-yl]methanol (CID 134387450) is [[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,3,6-trifluorophenyl)-1,3-thiazol-4-yl]methanol.
What is the SMILES notation for [[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,3,6-trifluorophenyl)-1,3-thiazol-4-yl]methanol?
The canonical SMILES for [[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,3,6-trifluorophenyl)-1,3-thiazol-4-yl]methanol is Cn1ncc(NC(O)c2csc(-c3c(F)ccc(F)c3F)n2)c1[C@@H]1CC[C@@H](N)[C@@H](F)CO1.
What is the InChIKey of [[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,3,6-trifluorophenyl)-1,3-thiazol-4-yl]methanol?
The InChIKey is TXULOXRXKXOPQV-JRXQJCFNSA-N. The full InChI is InChI=1S/C20H21F4N5O2S/c1-29-18(15-5-4-12(25)11(23)7-31-15)13(6-26-29)27-19(30)14-8-32-20(28-14)16-9(21)2-3-10(22)17(16)24/h2-3,6,8,11-12,15,19,27,30H,4-5,7,25H2,1H3/t11-,12+,15-,19?/m0/s1.
What are the key properties of [[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,3,6-trifluorophenyl)-1,3-thiazol-4-yl]methanol?
[[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,3,6-trifluorophenyl)-1,3-thiazol-4-yl]methanol has a molecular weight of 471.48 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[(2S,5R,6R)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-[2-(2,3,6-trifluorophenyl)-1,3-thiazol-4-yl]methanol is sourced from PubChem (CID 134387450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).