(2S,3R,4R,5S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-N-(triazolo[1,5-a]pyridin-6-yl)-5-(trifluoromethyl)oxolane-2-carboxamide

C22H20F6N4O3 — CID 166161190

IUPAC(2S,3R,4R,5S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-N-(triazolo[1,5-a]pyridin-6-yl)-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@@H]2[C@@H](C(=O)Nc3ccc4cnnn4c3)O[C@](C)(C(F)(F)F)[C@@H]2C)ccc(F)c1C(F)F
InChIInChI=1S/C22H20F6N4O3/c1-10-15(13-6-7-14(23)16(19(24)25)17(13)34-3)18(35-21(10,2)22(26,27)28)20(33)30-11-4-5-12-8-29-31-32(12)9-11/h4-10,15,18-19H,1-3H3,(H,30,33)/t10-,15-,18+,21+/m1/s1
InChIKeyAVNNBBRVCYVSPW-JHVFAMKCSA-N
MW502.42 g/mol
LogP4.89
Rot. Bonds5

About (2S,3R,4R,5S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-N-(triazolo[1,5-a]pyridin-6-yl)-5-(trifluoromethyl)oxolane-2-carboxamide

(2S,3R,4R,5S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-N-(triazolo[1,5-a]pyridin-6-yl)-5-(trifluoromethyl)oxolane-2-carboxamide (PubChem CID 166161190) has the molecular formula C22H20F6N4O3 and a molecular weight of 502.42 g/mol. Its IUPAC name is (2S,3R,4R,5S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-N-(triazolo[1,5-a]pyridin-6-yl)-5-(trifluoromethyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R,5S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-N-(triazolo[1,5-a]pyridin-6-yl)-5-(trifluoromethyl)oxolane-2-carboxamide
PubChem CID166161190
Molecular FormulaC22H20F6N4O3
Molecular Weight502.42 g/mol
Exact Mass502.14
IUPAC Name(2S,3R,4R,5S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-N-(triazolo[1,5-a]pyridin-6-yl)-5-(trifluoromethyl)oxolane-2-carboxamide
SMILESCOc1c([C@@H]2[C@@H](C(=O)Nc3ccc4cnnn4c3)O[C@](C)(C(F)(F)F)[C@@H]2C)ccc(F)c1C(F)F
InChIInChI=1S/C22H20F6N4O3/c1-10-15(13-6-7-14(23)16(19(24)25)17(13)34-3)18(35-21(10,2)22(26,27)28)20(33)30-11-4-5-12-8-29-31-32(12)9-11/h4-10,15,18-19H,1-3H3,(H,30,33)/t10-,15-,18+,21+/m1/s1
InChIKeyAVNNBBRVCYVSPW-JHVFAMKCSA-N
XLogP4.89
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4R,5S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-N-(triazolo[1,5-a]pyridin-6-yl)-5-(trifluoromethyl)oxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-N-(triazolo[1,5-a]pyridin-6-yl)-5-(trifluoromethyl)oxolane-2-carboxamide?
The IUPAC name of (2S,3R,4R,5S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-N-(triazolo[1,5-a]pyridin-6-yl)-5-(trifluoromethyl)oxolane-2-carboxamide (CID 166161190) is (2S,3R,4R,5S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-N-(triazolo[1,5-a]pyridin-6-yl)-5-(trifluoromethyl)oxolane-2-carboxamide.
What is the SMILES notation for (2S,3R,4R,5S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-N-(triazolo[1,5-a]pyridin-6-yl)-5-(trifluoromethyl)oxolane-2-carboxamide?
The canonical SMILES for (2S,3R,4R,5S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-N-(triazolo[1,5-a]pyridin-6-yl)-5-(trifluoromethyl)oxolane-2-carboxamide is COc1c([C@@H]2[C@@H](C(=O)Nc3ccc4cnnn4c3)O[C@](C)(C(F)(F)F)[C@@H]2C)ccc(F)c1C(F)F.
What is the InChIKey of (2S,3R,4R,5S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-N-(triazolo[1,5-a]pyridin-6-yl)-5-(trifluoromethyl)oxolane-2-carboxamide?
The InChIKey is AVNNBBRVCYVSPW-JHVFAMKCSA-N. The full InChI is InChI=1S/C22H20F6N4O3/c1-10-15(13-6-7-14(23)16(19(24)25)17(13)34-3)18(35-21(10,2)22(26,27)28)20(33)30-11-4-5-12-8-29-31-32(12)9-11/h4-10,15,18-19H,1-3H3,(H,30,33)/t10-,15-,18+,21+/m1/s1.
What are the key properties of (2S,3R,4R,5S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-N-(triazolo[1,5-a]pyridin-6-yl)-5-(trifluoromethyl)oxolane-2-carboxamide?
(2S,3R,4R,5S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-N-(triazolo[1,5-a]pyridin-6-yl)-5-(trifluoromethyl)oxolane-2-carboxamide has a molecular weight of 502.42 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-3-[3-(difluoromethyl)-4-fluoro-2-methoxyphenyl]-4,5-dimethyl-N-(triazolo[1,5-a]pyridin-6-yl)-5-(trifluoromethyl)oxolane-2-carboxamide is sourced from PubChem (CID 166161190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).