(2S,3S,4S)-1-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-methoxypyrrolidine-2-carboxamide

C29H25F5N6O6 — CID 71042612

IUPAC(2S,3S,4S)-1-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2F)N(C(=O)Cn2nc(C(C)=O)c3cc(OCc4ncccn4)ccc32)C[C@@H]1F
InChIInChI=1S/C29H25F5N6O6/c1-15(41)25-17-11-16(45-14-22-35-9-4-10-36-22)7-8-20(17)40(38-25)13-23(42)39-12-18(30)27(44-2)26(39)28(43)37-19-5-3-6-21(24(19)31)46-29(32,33)34/h3-11,18,26-27H,12-14H2,1-2H3,(H,37,43)/t18-,26-,27+/m0/s1
InChIKeyJRVFNLHGYUEQCA-RHLLTPQKSA-N
MW648.55 g/mol
LogP3.85
Rot. Bonds10

About (2S,3S,4S)-1-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-methoxypyrrolidine-2-carboxamide

(2S,3S,4S)-1-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-methoxypyrrolidine-2-carboxamide (PubChem CID 71042612) has the molecular formula C29H25F5N6O6 and a molecular weight of 648.55 g/mol. Its IUPAC name is (2S,3S,4S)-1-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S)-1-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-methoxypyrrolidine-2-carboxamide
PubChem CID71042612
Molecular FormulaC29H25F5N6O6
Molecular Weight648.55 g/mol
Exact Mass648.18
IUPAC Name(2S,3S,4S)-1-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2F)N(C(=O)Cn2nc(C(C)=O)c3cc(OCc4ncccn4)ccc32)C[C@@H]1F
InChIInChI=1S/C29H25F5N6O6/c1-15(41)25-17-11-16(45-14-22-35-9-4-10-36-22)7-8-20(17)40(38-25)13-23(42)39-12-18(30)27(44-2)26(39)28(43)37-19-5-3-6-21(24(19)31)46-29(32,33)34/h3-11,18,26-27H,12-14H2,1-2H3,(H,37,43)/t18-,26-,27+/m0/s1
InChIKeyJRVFNLHGYUEQCA-RHLLTPQKSA-N
XLogP3.85
TPSA137.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.55
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-1-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-methoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S,4S)-1-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-methoxypyrrolidine-2-carboxamide (CID 71042612) is (2S,3S,4S)-1-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S,4S)-1-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S,4S)-1-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-methoxypyrrolidine-2-carboxamide is CO[C@H]1[C@@H](C(=O)Nc2cccc(OC(F)(F)F)c2F)N(C(=O)Cn2nc(C(C)=O)c3cc(OCc4ncccn4)ccc32)C[C@@H]1F.
What is the InChIKey of (2S,3S,4S)-1-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-methoxypyrrolidine-2-carboxamide?
The InChIKey is JRVFNLHGYUEQCA-RHLLTPQKSA-N. The full InChI is InChI=1S/C29H25F5N6O6/c1-15(41)25-17-11-16(45-14-22-35-9-4-10-36-22)7-8-20(17)40(38-25)13-23(42)39-12-18(30)27(44-2)26(39)28(43)37-19-5-3-6-21(24(19)31)46-29(32,33)34/h3-11,18,26-27H,12-14H2,1-2H3,(H,37,43)/t18-,26-,27+/m0/s1.
What are the key properties of (2S,3S,4S)-1-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-methoxypyrrolidine-2-carboxamide?
(2S,3S,4S)-1-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-methoxypyrrolidine-2-carboxamide has a molecular weight of 648.55 g/mol, XLogP of 3.85, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-1-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-4-fluoro-N-[2-fluoro-3-(trifluoromethoxy)phenyl]-3-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 71042612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).