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

C26H20F5N7O4 — CID 118323666

IUPAC1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(-c3cncnc3)cc12
InChIInChI=1S/C26H20F5N7O4/c27-15-7-19(25(41)35-17-2-1-3-20(22(17)28)42-26(29,30)31)37(10-15)21(39)11-38-18-5-4-13(14-8-33-12-34-9-14)6-16(18)23(36-38)24(32)40/h1-6,8-9,12,15,19H,7,10-11H2,(H2,32,40)(H,35,41)/t15-,19+/m1/s1
InChIKeyLXCRMIOXUGVOFW-BEFAXECRSA-N
MW589.48 g/mol
LogP3.21
Rot. Bonds7

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

1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide (PubChem CID 118323666) has the molecular formula C26H20F5N7O4 and a molecular weight of 589.48 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-ylindazole-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-ylindazole-3-carboxamide
PubChem CID118323666
Molecular FormulaC26H20F5N7O4
Molecular Weight589.48 g/mol
Exact Mass589.15
IUPAC Name1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide
SMILESNC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2F)c2ccc(-c3cncnc3)cc12
InChIInChI=1S/C26H20F5N7O4/c27-15-7-19(25(41)35-17-2-1-3-20(22(17)28)42-26(29,30)31)37(10-15)21(39)11-38-18-5-4-13(14-8-33-12-34-9-14)6-16(18)23(36-38)24(32)40/h1-6,8-9,12,15,19H,7,10-11H2,(H2,32,40)(H,35,41)/t15-,19+/m1/s1
InChIKeyLXCRMIOXUGVOFW-BEFAXECRSA-N
XLogP3.21
TPSA145.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.48
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-ylindazole-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-ylindazole-3-carboxamide (CID 118323666) is 1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-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-ylindazole-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-ylindazole-3-carboxamide is NC(=O)c1nn(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-ylindazole-3-carboxamide?
The InChIKey is LXCRMIOXUGVOFW-BEFAXECRSA-N. The full InChI is InChI=1S/C26H20F5N7O4/c27-15-7-19(25(41)35-17-2-1-3-20(22(17)28)42-26(29,30)31)37(10-15)21(39)11-38-18-5-4-13(14-8-33-12-34-9-14)6-16(18)23(36-38)24(32)40/h1-6,8-9,12,15,19H,7,10-11H2,(H2,32,40)(H,35,41)/t15-,19+/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-ylindazole-3-carboxamide?
1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyrimidin-5-ylindazole-3-carboxamide has a molecular weight of 589.48 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-ylindazole-3-carboxamide is sourced from PubChem (CID 118323666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).