1-[2-[(2S,3S,4S)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

C23H20F5N5O5 — CID 71009701

IUPAC1-[2-[(2S,3S,4S)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCO[C@H]1[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2F)N(C(=O)Cn2nc(C(N)=O)c3ccccc32)C[C@@H]1F
InChIInChI=1S/C23H20F5N5O5/c1-37-20-12(24)9-32(16(34)10-33-14-7-3-2-5-11(14)18(31-33)21(29)35)19(20)22(36)30-13-6-4-8-15(17(13)25)38-23(26,27)28/h2-8,12,19-20H,9-10H2,1H3,(H2,29,35)(H,30,36)/t12-,19-,20+/m0/s1
InChIKeyWPQVRRFGNVGWCH-OCCQLPPTSA-N
MW541.43 g/mol
LogP2.38
Rot. Bonds7

About 1-[2-[(2S,3S,4S)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

1-[2-[(2S,3S,4S)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 71009701) has the molecular formula C23H20F5N5O5 and a molecular weight of 541.43 g/mol. Its IUPAC name is 1-[2-[(2S,3S,4S)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,3S,4S)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
PubChem CID71009701
Molecular FormulaC23H20F5N5O5
Molecular Weight541.43 g/mol
Exact Mass541.14
IUPAC Name1-[2-[(2S,3S,4S)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
SMILESCO[C@H]1[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2F)N(C(=O)Cn2nc(C(N)=O)c3ccccc32)C[C@@H]1F
InChIInChI=1S/C23H20F5N5O5/c1-37-20-12(24)9-32(16(34)10-33-14-7-3-2-5-11(14)18(31-33)21(29)35)19(20)22(36)30-13-6-4-8-15(17(13)25)38-23(26,27)28/h2-8,12,19-20H,9-10H2,1H3,(H2,29,35)(H,30,36)/t12-,19-,20+/m0/s1
InChIKeyWPQVRRFGNVGWCH-OCCQLPPTSA-N
XLogP2.38
TPSA128.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.43
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,3S,4S)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,3S,4S)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 71009701) is 1-[2-[(2S,3S,4S)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,3S,4S)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,3S,4S)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is CO[C@H]1[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2F)N(C(=O)Cn2nc(C(N)=O)c3ccccc32)C[C@@H]1F.
What is the InChIKey of 1-[2-[(2S,3S,4S)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
The InChIKey is WPQVRRFGNVGWCH-OCCQLPPTSA-N. The full InChI is InChI=1S/C23H20F5N5O5/c1-37-20-12(24)9-32(16(34)10-33-14-7-3-2-5-11(14)18(31-33)21(29)35)19(20)22(36)30-13-6-4-8-15(17(13)25)38-23(26,27)28/h2-8,12,19-20H,9-10H2,1H3,(H2,29,35)(H,30,36)/t12-,19-,20+/m0/s1.
What are the key properties of 1-[2-[(2S,3S,4S)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?
1-[2-[(2S,3S,4S)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 541.43 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,3S,4S)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 71009701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).