(2S,4R)-1-[2-[3-acetyl-5-(2,2,2-trifluoroethylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

C27H25ClF5N5O4 — CID 118322361

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2,2,2-trifluoroethylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)NCC(F)(F)F)cc12
InChIInChI=1S/C27H25ClF5N5O4/c1-14(39)19-11-37(21-6-5-17(8-18(19)21)36-26(42)35-13-27(31,32)33)12-23(40)38-10-16(29)7-22(38)25(41)34-9-15-3-2-4-20(28)24(15)30/h2-6,8,11,16,22H,7,9-10,12-13H2,1H3,(H,34,41)(H2,35,36,42)/t16-,22+/m1/s1
InChIKeyBQZPULPHCYFOSE-ZHRRBRCNSA-N
MW613.97 g/mol
LogP4.58
Rot. Bonds8

About (2S,4R)-1-[2-[3-acetyl-5-(2,2,2-trifluoroethylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2,2,2-trifluoroethylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118322361) has the molecular formula C27H25ClF5N5O4 and a molecular weight of 613.97 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2,2,2-trifluoroethylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2,2,2-trifluoroethylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID118322361
Molecular FormulaC27H25ClF5N5O4
Molecular Weight613.97 g/mol
Exact Mass613.15
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2,2,2-trifluoroethylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)NCC(F)(F)F)cc12
InChIInChI=1S/C27H25ClF5N5O4/c1-14(39)19-11-37(21-6-5-17(8-18(19)21)36-26(42)35-13-27(31,32)33)12-23(40)38-10-16(29)7-22(38)25(41)34-9-15-3-2-4-20(28)24(15)30/h2-6,8,11,16,22H,7,9-10,12-13H2,1H3,(H,34,41)(H2,35,36,42)/t16-,22+/m1/s1
InChIKeyBQZPULPHCYFOSE-ZHRRBRCNSA-N
XLogP4.58
TPSA112.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.97
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2,2,2-trifluoroethylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2,2,2-trifluoroethylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide (CID 118322361) is (2S,4R)-1-[2-[3-acetyl-5-(2,2,2-trifluoroethylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2,2,2-trifluoroethylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2,2,2-trifluoroethylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)NCC(F)(F)F)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2,2,2-trifluoroethylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is BQZPULPHCYFOSE-ZHRRBRCNSA-N. The full InChI is InChI=1S/C27H25ClF5N5O4/c1-14(39)19-11-37(21-6-5-17(8-18(19)21)36-26(42)35-13-27(31,32)33)12-23(40)38-10-16(29)7-22(38)25(41)34-9-15-3-2-4-20(28)24(15)30/h2-6,8,11,16,22H,7,9-10,12-13H2,1H3,(H,34,41)(H2,35,36,42)/t16-,22+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2,2,2-trifluoroethylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2,2,2-trifluoroethylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 613.97 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(2,2,2-trifluoroethylcarbamoylamino)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118322361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).