(2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid

C28H27F3N6O4S — CID 86667844

IUPAC(2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N)CC4)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26N6O2S.C2HF3O2/c27-15-16-4-1-7-20(12-16)29-26(34)32-11-3-8-22(32)17-5-2-6-18(13-17)24(33)31-25-30-21-10-9-19(28)14-23(21)35-25;3-2(4,5)1(6)7/h1-2,4-7,12-13,19,22H,3,8-11,14,28H2,(H,29,34)(H,30,31,33);(H,6,7)/t19-,22+;/m0./s1
InChIKeyXKMNANPNJCYQRS-MGBOEYOKSA-N
MW600.62 g/mol
LogP5.09
Rot. Bonds4

About (2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid

(2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 86667844) has the molecular formula C28H27F3N6O4S and a molecular weight of 600.62 g/mol. Its IUPAC name is (2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID86667844
Molecular FormulaC28H27F3N6O4S
Molecular Weight600.62 g/mol
Exact Mass600.18
IUPAC Name(2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N)CC4)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26N6O2S.C2HF3O2/c27-15-16-4-1-7-20(12-16)29-26(34)32-11-3-8-22(32)17-5-2-6-18(13-17)24(33)31-25-30-21-10-9-19(28)14-23(21)35-25;3-2(4,5)1(6)7/h1-2,4-7,12-13,19,22H,3,8-11,14,28H2,(H,29,34)(H,30,31,33);(H,6,7)/t19-,22+;/m0./s1
InChIKeyXKMNANPNJCYQRS-MGBOEYOKSA-N
XLogP5.09
TPSA161.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.62
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 86667844) is (2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is N#Cc1cccc(NC(=O)N2CCC[C@@H]2c2cccc(C(=O)Nc3nc4c(s3)C[C@@H](N)CC4)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XKMNANPNJCYQRS-MGBOEYOKSA-N. The full InChI is InChI=1S/C26H26N6O2S.C2HF3O2/c27-15-16-4-1-7-20(12-16)29-26(34)32-11-3-8-22(32)17-5-2-6-18(13-17)24(33)31-25-30-21-10-9-19(28)14-23(21)35-25;3-2(4,5)1(6)7/h1-2,4-7,12-13,19,22H,3,8-11,14,28H2,(H,29,34)(H,30,31,33);(H,6,7)/t19-,22+;/m0./s1.
What are the key properties of (2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?
(2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 600.62 g/mol, XLogP of 5.09, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[[(6S)-6-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]-N-(3-cyanophenyl)pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86667844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).