6-(4-aminobutanoylamino)-4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide

C25H28F5N5O5 — CID 177218116

IUPAC6-(4-aminobutanoylamino)-4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3cc(NC(=O)CCCN)nc(C(N)=O)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C25H28F5N5O5/c1-11-18(13-6-7-14(26)19(27)20(13)39-3)21(40-24(11,2)25(28,29)30)23(38)33-12-9-15(22(32)37)34-16(10-12)35-17(36)5-4-8-31/h6-7,9-11,18,21H,4-5,8,31H2,1-3H3,(H2,32,37)(H2,33,34,35,36,38)/t11-,18-,21+,24+/m0/s1
InChIKeyUPSKTFBIERPHBK-FDBLMWCASA-N
MW573.52 g/mol
LogP3.22
Rot. Bonds9

About 6-(4-aminobutanoylamino)-4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide

6-(4-aminobutanoylamino)-4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 177218116) has the molecular formula C25H28F5N5O5 and a molecular weight of 573.52 g/mol. Its IUPAC name is 6-(4-aminobutanoylamino)-4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(4-aminobutanoylamino)-4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
PubChem CID177218116
Molecular FormulaC25H28F5N5O5
Molecular Weight573.52 g/mol
Exact Mass573.20
IUPAC Name6-(4-aminobutanoylamino)-4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
SMILESCOc1c([C@H]2[C@H](C(=O)Nc3cc(NC(=O)CCCN)nc(C(N)=O)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F
InChIInChI=1S/C25H28F5N5O5/c1-11-18(13-6-7-14(26)19(27)20(13)39-3)21(40-24(11,2)25(28,29)30)23(38)33-12-9-15(22(32)37)34-16(10-12)35-17(36)5-4-8-31/h6-7,9-11,18,21H,4-5,8,31H2,1-3H3,(H2,32,37)(H2,33,34,35,36,38)/t11-,18-,21+,24+/m0/s1
InChIKeyUPSKTFBIERPHBK-FDBLMWCASA-N
XLogP3.22
TPSA158.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.52
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 6-(4-aminobutanoylamino)-4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-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 6-(4-aminobutanoylamino)-4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The IUPAC name of 6-(4-aminobutanoylamino)-4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide (CID 177218116) is 6-(4-aminobutanoylamino)-4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide.
What is the SMILES notation for 6-(4-aminobutanoylamino)-4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The canonical SMILES for 6-(4-aminobutanoylamino)-4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is COc1c([C@H]2[C@H](C(=O)Nc3cc(NC(=O)CCCN)nc(C(N)=O)c3)O[C@@](C)(C(F)(F)F)[C@H]2C)ccc(F)c1F.
What is the InChIKey of 6-(4-aminobutanoylamino)-4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
The InChIKey is UPSKTFBIERPHBK-FDBLMWCASA-N. The full InChI is InChI=1S/C25H28F5N5O5/c1-11-18(13-6-7-14(26)19(27)20(13)39-3)21(40-24(11,2)25(28,29)30)23(38)33-12-9-15(22(32)37)34-16(10-12)35-17(36)5-4-8-31/h6-7,9-11,18,21H,4-5,8,31H2,1-3H3,(H2,32,37)(H2,33,34,35,36,38)/t11-,18-,21+,24+/m0/s1.
What are the key properties of 6-(4-aminobutanoylamino)-4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide?
6-(4-aminobutanoylamino)-4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 573.52 g/mol, XLogP of 3.22, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminobutanoylamino)-4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 177218116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).