4-[[(2S,3R,4R,5S)-3-[4-(cyclopropylmethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide

C25H27F4N3O5 — CID 167221966

IUPAC4-[[(2S,3R,4R,5S)-3-[4-(cyclopropylmethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
SMILESCOc1c([C@@H]2[C@@H](C(=O)Nc3ccnc(C(N)=O)c3)O[C@](C)(C(F)(F)F)[C@@H]2C)ccc(OCC2CC2)c1F
InChIInChI=1S/C25H27F4N3O5/c1-12-18(15-6-7-17(19(26)20(15)35-3)36-11-13-4-5-13)21(37-24(12,2)25(27,28)29)23(34)32-14-8-9-31-16(10-14)22(30)33/h6-10,12-13,18,21H,4-5,11H2,1-3H3,(H2,30,33)(H,31,32,34)/t12-,18-,21+,24+/m1/s1
InChIKeyYPZJQGRMZFNCPR-NVBWKWLKSA-N
MW525.50 g/mol
LogP4.20
Rot. Bonds8

About 4-[[(2S,3R,4R,5S)-3-[4-(cyclopropylmethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide

4-[[(2S,3R,4R,5S)-3-[4-(cyclopropylmethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 167221966) has the molecular formula C25H27F4N3O5 and a molecular weight of 525.50 g/mol. Its IUPAC name is 4-[[(2S,3R,4R,5S)-3-[4-(cyclopropylmethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[(2S,3R,4R,5S)-3-[4-(cyclopropylmethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
PubChem CID167221966
Molecular FormulaC25H27F4N3O5
Molecular Weight525.50 g/mol
Exact Mass525.19
IUPAC Name4-[[(2S,3R,4R,5S)-3-[4-(cyclopropylmethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
SMILESCOc1c([C@@H]2[C@@H](C(=O)Nc3ccnc(C(N)=O)c3)O[C@](C)(C(F)(F)F)[C@@H]2C)ccc(OCC2CC2)c1F
InChIInChI=1S/C25H27F4N3O5/c1-12-18(15-6-7-17(19(26)20(15)35-3)36-11-13-4-5-13)21(37-24(12,2)25(27,28)29)23(34)32-14-8-9-31-16(10-14)22(30)33/h6-10,12-13,18,21H,4-5,11H2,1-3H3,(H2,30,33)(H,31,32,34)/t12-,18-,21+,24+/m1/s1
InChIKeyYPZJQGRMZFNCPR-NVBWKWLKSA-N
XLogP4.20
TPSA112.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.50
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(2S,3R,4R,5S)-3-[4-(cyclopropylmethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,3R,4R,5S)-3-[4-(cyclopropylmethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The IUPAC name of 4-[[(2S,3R,4R,5S)-3-[4-(cyclopropylmethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (CID 167221966) is 4-[[(2S,3R,4R,5S)-3-[4-(cyclopropylmethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[(2S,3R,4R,5S)-3-[4-(cyclopropylmethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 4-[[(2S,3R,4R,5S)-3-[4-(cyclopropylmethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is COc1c([C@@H]2[C@@H](C(=O)Nc3ccnc(C(N)=O)c3)O[C@](C)(C(F)(F)F)[C@@H]2C)ccc(OCC2CC2)c1F.
What is the InChIKey of 4-[[(2S,3R,4R,5S)-3-[4-(cyclopropylmethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The InChIKey is YPZJQGRMZFNCPR-NVBWKWLKSA-N. The full InChI is InChI=1S/C25H27F4N3O5/c1-12-18(15-6-7-17(19(26)20(15)35-3)36-11-13-4-5-13)21(37-24(12,2)25(27,28)29)23(34)32-14-8-9-31-16(10-14)22(30)33/h6-10,12-13,18,21H,4-5,11H2,1-3H3,(H2,30,33)(H,31,32,34)/t12-,18-,21+,24+/m1/s1.
What are the key properties of 4-[[(2S,3R,4R,5S)-3-[4-(cyclopropylmethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
4-[[(2S,3R,4R,5S)-3-[4-(cyclopropylmethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 525.50 g/mol, XLogP of 4.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,3R,4R,5S)-3-[4-(cyclopropylmethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 167221966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).