5-[2-[(3S,8aS)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-5-chloro-1H-imidazol-4-yl]thiophene-2-carboxamide

C25H17Cl2F4N7O2S — CID 169058495

IUPAC5-[2-[(3S,8aS)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-5-chloro-1H-imidazol-4-yl]thiophene-2-carboxamide
SMILESNC(=O)c1ccc(-c2nc([C@@H]3CC[C@H]4CC(c5c(-n6cc(C(F)(F)F)nn6)ccc(Cl)c5F)=CC(=O)N43)[nH]c2Cl)s1
InChIInChI=1S/C25H17Cl2F4N7O2S/c26-12-2-4-13(37-9-17(35-36-37)25(29,30)31)19(20(12)28)10-7-11-1-3-14(38(11)18(39)8-10)24-33-21(22(27)34-24)15-5-6-16(41-15)23(32)40/h2,4-6,8-9,11,14H,1,3,7H2,(H2,32,40)(H,33,34)/t11-,14-/m0/s1
InChIKeyKYXDUSCHLYAUKO-FZMZJTMJSA-N
MW626.42 g/mol
LogP5.80
Rot. Bonds5

About 5-[2-[(3S,8aS)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-5-chloro-1H-imidazol-4-yl]thiophene-2-carboxamide

5-[2-[(3S,8aS)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-5-chloro-1H-imidazol-4-yl]thiophene-2-carboxamide (PubChem CID 169058495) has the molecular formula C25H17Cl2F4N7O2S and a molecular weight of 626.42 g/mol. Its IUPAC name is 5-[2-[(3S,8aS)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-5-chloro-1H-imidazol-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-[(3S,8aS)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-5-chloro-1H-imidazol-4-yl]thiophene-2-carboxamide
PubChem CID169058495
Molecular FormulaC25H17Cl2F4N7O2S
Molecular Weight626.42 g/mol
Exact Mass625.05
IUPAC Name5-[2-[(3S,8aS)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-5-chloro-1H-imidazol-4-yl]thiophene-2-carboxamide
SMILESNC(=O)c1ccc(-c2nc([C@@H]3CC[C@H]4CC(c5c(-n6cc(C(F)(F)F)nn6)ccc(Cl)c5F)=CC(=O)N43)[nH]c2Cl)s1
InChIInChI=1S/C25H17Cl2F4N7O2S/c26-12-2-4-13(37-9-17(35-36-37)25(29,30)31)19(20(12)28)10-7-11-1-3-14(38(11)18(39)8-10)24-33-21(22(27)34-24)15-5-6-16(41-15)23(32)40/h2,4-6,8-9,11,14H,1,3,7H2,(H2,32,40)(H,33,34)/t11-,14-/m0/s1
InChIKeyKYXDUSCHLYAUKO-FZMZJTMJSA-N
XLogP5.80
TPSA122.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.42
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3S,8aS)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-5-chloro-1H-imidazol-4-yl]thiophene-2-carboxamide?
The IUPAC name of 5-[2-[(3S,8aS)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-5-chloro-1H-imidazol-4-yl]thiophene-2-carboxamide (CID 169058495) is 5-[2-[(3S,8aS)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-5-chloro-1H-imidazol-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[2-[(3S,8aS)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-5-chloro-1H-imidazol-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-[2-[(3S,8aS)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-5-chloro-1H-imidazol-4-yl]thiophene-2-carboxamide is NC(=O)c1ccc(-c2nc([C@@H]3CC[C@H]4CC(c5c(-n6cc(C(F)(F)F)nn6)ccc(Cl)c5F)=CC(=O)N43)[nH]c2Cl)s1.
What is the InChIKey of 5-[2-[(3S,8aS)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-5-chloro-1H-imidazol-4-yl]thiophene-2-carboxamide?
The InChIKey is KYXDUSCHLYAUKO-FZMZJTMJSA-N. The full InChI is InChI=1S/C25H17Cl2F4N7O2S/c26-12-2-4-13(37-9-17(35-36-37)25(29,30)31)19(20(12)28)10-7-11-1-3-14(38(11)18(39)8-10)24-33-21(22(27)34-24)15-5-6-16(41-15)23(32)40/h2,4-6,8-9,11,14H,1,3,7H2,(H2,32,40)(H,33,34)/t11-,14-/m0/s1.
What are the key properties of 5-[2-[(3S,8aS)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-5-chloro-1H-imidazol-4-yl]thiophene-2-carboxamide?
5-[2-[(3S,8aS)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-5-chloro-1H-imidazol-4-yl]thiophene-2-carboxamide has a molecular weight of 626.42 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3S,8aS)-7-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-5-chloro-1H-imidazol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 169058495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).