[2-(3-ethenyl-2-fluorophenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamic acid

C31H32FN7O5S — CID 123255427

IUPAC[2-(3-ethenyl-2-fluorophenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamic acid
SMILESC=Cc1cccc(-c2nc(C(=O)Nc3cnn(C)c3N3CCC[C@@H](NC(=O)OCc4ccccc4)CC3)c(NC(=O)O)s2)c1F
InChIInChI=1S/C31H32FN7O5S/c1-3-20-11-7-13-22(24(20)32)27-36-25(28(45-27)37-30(41)42)26(40)35-23-17-33-38(2)29(23)39-15-8-12-21(14-16-39)34-31(43)44-18-19-9-5-4-6-10-19/h3-7,9-11,13,17,21,37H,1,8,12,14-16,18H2,2H3,(H,34,43)(H,35,40)(H,41,42)/t21-/m1/s1
InChIKeyFMNLARRGXIWWLG-OAQYLSRUSA-N
MW633.71 g/mol
LogP5.95
Rot. Bonds9

About [2-(3-ethenyl-2-fluorophenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamic acid

[2-(3-ethenyl-2-fluorophenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamic acid (PubChem CID 123255427) has the molecular formula C31H32FN7O5S and a molecular weight of 633.71 g/mol. Its IUPAC name is [2-(3-ethenyl-2-fluorophenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamic acid.

Molecular Properties

Compound Name[2-(3-ethenyl-2-fluorophenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamic acid
PubChem CID123255427
Molecular FormulaC31H32FN7O5S
Molecular Weight633.71 g/mol
Exact Mass633.22
IUPAC Name[2-(3-ethenyl-2-fluorophenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamic acid
SMILESC=Cc1cccc(-c2nc(C(=O)Nc3cnn(C)c3N3CCC[C@@H](NC(=O)OCc4ccccc4)CC3)c(NC(=O)O)s2)c1F
InChIInChI=1S/C31H32FN7O5S/c1-3-20-11-7-13-22(24(20)32)27-36-25(28(45-27)37-30(41)42)26(40)35-23-17-33-38(2)29(23)39-15-8-12-21(14-16-39)34-31(43)44-18-19-9-5-4-6-10-19/h3-7,9-11,13,17,21,37H,1,8,12,14-16,18H2,2H3,(H,34,43)(H,35,40)(H,41,42)/t21-/m1/s1
InChIKeyFMNLARRGXIWWLG-OAQYLSRUSA-N
XLogP5.95
TPSA150.71 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.71
LogP ≤ 55.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [2-(3-ethenyl-2-fluorophenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(3-ethenyl-2-fluorophenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamic acid?
The IUPAC name of [2-(3-ethenyl-2-fluorophenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamic acid (CID 123255427) is [2-(3-ethenyl-2-fluorophenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamic acid.
What is the SMILES notation for [2-(3-ethenyl-2-fluorophenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamic acid?
The canonical SMILES for [2-(3-ethenyl-2-fluorophenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamic acid is C=Cc1cccc(-c2nc(C(=O)Nc3cnn(C)c3N3CCC[C@@H](NC(=O)OCc4ccccc4)CC3)c(NC(=O)O)s2)c1F.
What is the InChIKey of [2-(3-ethenyl-2-fluorophenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamic acid?
The InChIKey is FMNLARRGXIWWLG-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H32FN7O5S/c1-3-20-11-7-13-22(24(20)32)27-36-25(28(45-27)37-30(41)42)26(40)35-23-17-33-38(2)29(23)39-15-8-12-21(14-16-39)34-31(43)44-18-19-9-5-4-6-10-19/h3-7,9-11,13,17,21,37H,1,8,12,14-16,18H2,2H3,(H,34,43)(H,35,40)(H,41,42)/t21-/m1/s1.
What are the key properties of [2-(3-ethenyl-2-fluorophenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamic acid?
[2-(3-ethenyl-2-fluorophenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamic acid has a molecular weight of 633.71 g/mol, XLogP of 5.95, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethenyl-2-fluorophenyl)-4-[[1-methyl-5-[(4R)-4-(phenylmethoxycarbonylamino)azepan-1-yl]pyrazol-4-yl]carbamoyl]-1,3-thiazol-5-yl]carbamic acid is sourced from PubChem (CID 123255427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).