(1S)-1-[4-[4-[[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]-3,5-difluorophenyl]ethanol

C22H26F3N5O3S — CID 134387460

IUPAC(1S)-1-[4-[4-[[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]-3,5-difluorophenyl]ethanol
SMILESC[C@H](O)c1cc(F)c(-c2nc(C(O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)c(F)c1
InChIInChI=1S/C22H26F3N5O3S/c1-10(31)11-5-12(23)19(13(24)6-11)22-29-17(9-34-22)21(32)28-16-7-27-30(2)20(16)18-4-3-15(26)14(25)8-33-18/h5-7,9-10,14-15,18,21,28,31-32H,3-4,8,26H2,1-2H3/t10-,14+,15+,18-,21?/m0/s1
InChIKeySPHLVXLYZZVJCS-FNOJHUGGSA-N
MW497.54 g/mol
LogP3.49
Rot. Bonds6

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

(1S)-1-[4-[4-[[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]-3,5-difluorophenyl]ethanol (PubChem CID 134387460) has the molecular formula C22H26F3N5O3S and a molecular weight of 497.54 g/mol. Its IUPAC name is (1S)-1-[4-[4-[[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]-3,5-difluorophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-[4-[[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]-3,5-difluorophenyl]ethanol
PubChem CID134387460
Molecular FormulaC22H26F3N5O3S
Molecular Weight497.54 g/mol
Exact Mass497.17
IUPAC Name(1S)-1-[4-[4-[[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]-3,5-difluorophenyl]ethanol
SMILESC[C@H](O)c1cc(F)c(-c2nc(C(O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)c(F)c1
InChIInChI=1S/C22H26F3N5O3S/c1-10(31)11-5-12(23)19(13(24)6-11)22-29-17(9-34-22)21(32)28-16-7-27-30(2)20(16)18-4-3-15(26)14(25)8-33-18/h5-7,9-10,14-15,18,21,28,31-32H,3-4,8,26H2,1-2H3/t10-,14+,15+,18-,21?/m0/s1
InChIKeySPHLVXLYZZVJCS-FNOJHUGGSA-N
XLogP3.49
TPSA118.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[4-[[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]-3,5-difluorophenyl]ethanol?
The IUPAC name of (1S)-1-[4-[4-[[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]-3,5-difluorophenyl]ethanol (CID 134387460) is (1S)-1-[4-[4-[[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]-3,5-difluorophenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-[4-[[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]-3,5-difluorophenyl]ethanol?
The canonical SMILES for (1S)-1-[4-[4-[[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]-3,5-difluorophenyl]ethanol is C[C@H](O)c1cc(F)c(-c2nc(C(O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)c(F)c1.
What is the InChIKey of (1S)-1-[4-[4-[[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]-3,5-difluorophenyl]ethanol?
The InChIKey is SPHLVXLYZZVJCS-FNOJHUGGSA-N. The full InChI is InChI=1S/C22H26F3N5O3S/c1-10(31)11-5-12(23)19(13(24)6-11)22-29-17(9-34-22)21(32)28-16-7-27-30(2)20(16)18-4-3-15(26)14(25)8-33-18/h5-7,9-10,14-15,18,21,28,31-32H,3-4,8,26H2,1-2H3/t10-,14+,15+,18-,21?/m0/s1.
What are the key properties of (1S)-1-[4-[4-[[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]-3,5-difluorophenyl]ethanol?
(1S)-1-[4-[4-[[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]-3,5-difluorophenyl]ethanol has a molecular weight of 497.54 g/mol, XLogP of 3.49, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[4-[[[5-[(2S,5R,6S)-5-amino-6-fluorooxepan-2-yl]-1-methylpyrazol-4-yl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]-3,5-difluorophenyl]ethanol is sourced from PubChem (CID 134387460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).