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

C23H21F4N5O4 — CID 71042626

IUPAC1-[1-amino-2-[(2S,4R)-4-fluoro-2-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indolizine-3-carboxamide
SMILESNC(=O)c1cc(C(N)C(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccn12
InChIInChI=1S/C23H21F4N5O4/c24-12-8-18(21(34)30-13-4-3-5-14(9-13)36-23(25,26)27)32(11-12)22(35)19(28)15-10-17(20(29)33)31-7-2-1-6-16(15)31/h1-7,9-10,12,18-19H,8,11,28H2,(H2,29,33)(H,30,34)/t12-,18+,19?/m1/s1
InChIKeyWKRZHFPYHSQPNW-RRJYNFDQSA-N
MW507.44 g/mol
LogP2.51
Rot. Bonds6

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

1-[1-amino-2-[(2S,4R)-4-fluoro-2-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indolizine-3-carboxamide (PubChem CID 71042626) has the molecular formula C23H21F4N5O4 and a molecular weight of 507.44 g/mol. Its IUPAC name is 1-[1-amino-2-[(2S,4R)-4-fluoro-2-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indolizine-3-carboxamide.

Molecular Properties

Compound Name1-[1-amino-2-[(2S,4R)-4-fluoro-2-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indolizine-3-carboxamide
PubChem CID71042626
Molecular FormulaC23H21F4N5O4
Molecular Weight507.44 g/mol
Exact Mass507.15
IUPAC Name1-[1-amino-2-[(2S,4R)-4-fluoro-2-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indolizine-3-carboxamide
SMILESNC(=O)c1cc(C(N)C(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccn12
InChIInChI=1S/C23H21F4N5O4/c24-12-8-18(21(34)30-13-4-3-5-14(9-13)36-23(25,26)27)32(11-12)22(35)19(28)15-10-17(20(29)33)31-7-2-1-6-16(15)31/h1-7,9-10,12,18-19H,8,11,28H2,(H2,29,33)(H,30,34)/t12-,18+,19?/m1/s1
InChIKeyWKRZHFPYHSQPNW-RRJYNFDQSA-N
XLogP2.51
TPSA132.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.44
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,3S,5R)-2-N-(1-carbamoylindol-3-yl)-3-N-[3-(trifluoromethoxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
CID 71009720
N-[3-(trifluoromethoxy)phenyl]-1,5-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 75394664
4-amino-N-[3-(trifluoromethoxy)phenyl]cyclohexane-1-carboxamide
CID 60848453
(3S)-1-(2-methylpropanoyl)-N-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
CID 51937786
(2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 135149143
N-[3-(trifluoromethoxy)phenyl]cyclohexanecarboxamide
CID 52560778
(3S,7aR)-5-oxo-7a-phenyl-N-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 30712596
tert-butyl (2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 140882454
(2S,4R)-4-(azidomethyl)-1-N-(1-carbamoylindol-3-yl)-4-fluoro-2-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboxamide
CID 130301695
2,2,2-trifluoro-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 62489908
4-hydroxy-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide
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1-benzyl-N-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
CID 60563034

Frequently Asked Questions

What is the IUPAC name of 1-[1-amino-2-[(2S,4R)-4-fluoro-2-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indolizine-3-carboxamide?
The IUPAC name of 1-[1-amino-2-[(2S,4R)-4-fluoro-2-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indolizine-3-carboxamide (CID 71042626) is 1-[1-amino-2-[(2S,4R)-4-fluoro-2-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indolizine-3-carboxamide.
What is the SMILES notation for 1-[1-amino-2-[(2S,4R)-4-fluoro-2-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indolizine-3-carboxamide?
The canonical SMILES for 1-[1-amino-2-[(2S,4R)-4-fluoro-2-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indolizine-3-carboxamide is NC(=O)c1cc(C(N)C(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c2ccccn12.
What is the InChIKey of 1-[1-amino-2-[(2S,4R)-4-fluoro-2-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indolizine-3-carboxamide?
The InChIKey is WKRZHFPYHSQPNW-RRJYNFDQSA-N. The full InChI is InChI=1S/C23H21F4N5O4/c24-12-8-18(21(34)30-13-4-3-5-14(9-13)36-23(25,26)27)32(11-12)22(35)19(28)15-10-17(20(29)33)31-7-2-1-6-16(15)31/h1-7,9-10,12,18-19H,8,11,28H2,(H2,29,33)(H,30,34)/t12-,18+,19?/m1/s1.
What are the key properties of 1-[1-amino-2-[(2S,4R)-4-fluoro-2-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indolizine-3-carboxamide?
1-[1-amino-2-[(2S,4R)-4-fluoro-2-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indolizine-3-carboxamide has a molecular weight of 507.44 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-amino-2-[(2S,4R)-4-fluoro-2-[[3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indolizine-3-carboxamide is sourced from PubChem (CID 71042626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).