1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindole-3-carboxamide

C27H21F5N6O4 — CID 134222906

IUPAC1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindole-3-carboxamide
SMILESNC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(-c3cncnc3)cc12
InChIInChI=1S/C27H21F5N6O4/c28-16-7-21(26(41)36-19-2-1-3-22(24(19)29)42-27(30,31)32)38(10-16)23(39)12-37-11-18(25(33)40)17-6-14(4-5-20(17)37)15-8-34-13-35-9-15/h1-6,8-9,11,13,16,21H,7,10,12H2,(H2,33,40)(H,36,41)/t16-,21+/m1/s1
InChIKeyORIPPPBITTZFLF-IERDGZPVSA-N
MW588.49 g/mol
LogP3.81
Rot. Bonds7

About 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindole-3-carboxamide

1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindole-3-carboxamide (PubChem CID 134222906) has the molecular formula C27H21F5N6O4 and a molecular weight of 588.49 g/mol. Its IUPAC name is 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindole-3-carboxamide
PubChem CID134222906
Molecular FormulaC27H21F5N6O4
Molecular Weight588.49 g/mol
Exact Mass588.15
IUPAC Name1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindole-3-carboxamide
SMILESNC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(-c3cncnc3)cc12
InChIInChI=1S/C27H21F5N6O4/c28-16-7-21(26(41)36-19-2-1-3-22(24(19)29)42-27(30,31)32)38(10-16)23(39)12-37-11-18(25(33)40)17-6-14(4-5-20(17)37)15-8-34-13-35-9-15/h1-6,8-9,11,13,16,21H,7,10,12H2,(H2,33,40)(H,36,41)/t16-,21+/m1/s1
InChIKeyORIPPPBITTZFLF-IERDGZPVSA-N
XLogP3.81
TPSA132.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.49
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindole-3-carboxamide (CID 134222906) is 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindole-3-carboxamide is NC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(-c3cncnc3)cc12.
What is the InChIKey of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindole-3-carboxamide?
The InChIKey is ORIPPPBITTZFLF-IERDGZPVSA-N. The full InChI is InChI=1S/C27H21F5N6O4/c28-16-7-21(26(41)36-19-2-1-3-22(24(19)29)42-27(30,31)32)38(10-16)23(39)12-37-11-18(25(33)40)17-6-14(4-5-20(17)37)15-8-34-13-35-9-15/h1-6,8-9,11,13,16,21H,7,10,12H2,(H2,33,40)(H,36,41)/t16-,21+/m1/s1.
What are the key properties of 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindole-3-carboxamide?
1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindole-3-carboxamide has a molecular weight of 588.49 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindole-3-carboxamide is sourced from PubChem (CID 134222906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).