6-(3-aminopropanoylamino)-4-formamidopyridine-2-carboxamide;(2R)-4-(3,4-difluoro-2-methoxyphenyl)-2,3-dimethyl-2-(trifluoromethyl)oxolane

C24H28F5N5O5 — CID 177218443

IUPAC6-(3-aminopropanoylamino)-4-formamidopyridine-2-carboxamide;(2R)-4-(3,4-difluoro-2-methoxyphenyl)-2,3-dimethyl-2-(trifluoromethyl)oxolane
SMILESCOc1c(C2CO[C@@](C)(C(F)(F)F)C2C)ccc(F)c1F.NCCC(=O)Nc1cc(NC=O)cc(C(N)=O)n1
InChIInChI=1S/C14H15F5O2.C10H13N5O3/c1-7-9(6-21-13(7,2)14(17,18)19)8-4-5-10(15)11(16)12(8)20-3;11-2-1-9(17)15-8-4-6(13-5-16)3-7(14-8)10(12)18/h4-5,7,9H,6H2,1-3H3;3-5H,1-2,11H2,(H2,12,18)(H2,13,14,15,16,17)/t7?,9?,13-;/m1./s1
InChIKeyNYLUEIIOGVAIGG-LFKUHKJMSA-N
MW561.51 g/mol
LogP3.08
Rot. Bonds8

About 6-(3-aminopropanoylamino)-4-formamidopyridine-2-carboxamide;(2R)-4-(3,4-difluoro-2-methoxyphenyl)-2,3-dimethyl-2-(trifluoromethyl)oxolane

6-(3-aminopropanoylamino)-4-formamidopyridine-2-carboxamide;(2R)-4-(3,4-difluoro-2-methoxyphenyl)-2,3-dimethyl-2-(trifluoromethyl)oxolane (PubChem CID 177218443) has the molecular formula C24H28F5N5O5 and a molecular weight of 561.51 g/mol. Its IUPAC name is 6-(3-aminopropanoylamino)-4-formamidopyridine-2-carboxamide;(2R)-4-(3,4-difluoro-2-methoxyphenyl)-2,3-dimethyl-2-(trifluoromethyl)oxolane.

Molecular Properties

Compound Name6-(3-aminopropanoylamino)-4-formamidopyridine-2-carboxamide;(2R)-4-(3,4-difluoro-2-methoxyphenyl)-2,3-dimethyl-2-(trifluoromethyl)oxolane
PubChem CID177218443
Molecular FormulaC24H28F5N5O5
Molecular Weight561.51 g/mol
Exact Mass561.20
IUPAC Name6-(3-aminopropanoylamino)-4-formamidopyridine-2-carboxamide;(2R)-4-(3,4-difluoro-2-methoxyphenyl)-2,3-dimethyl-2-(trifluoromethyl)oxolane
SMILESCOc1c(C2CO[C@@](C)(C(F)(F)F)C2C)ccc(F)c1F.NCCC(=O)Nc1cc(NC=O)cc(C(N)=O)n1
InChIInChI=1S/C14H15F5O2.C10H13N5O3/c1-7-9(6-21-13(7,2)14(17,18)19)8-4-5-10(15)11(16)12(8)20-3;11-2-1-9(17)15-8-4-6(13-5-16)3-7(14-8)10(12)18/h4-5,7,9H,6H2,1-3H3;3-5H,1-2,11H2,(H2,12,18)(H2,13,14,15,16,17)/t7?,9?,13-;/m1./s1
InChIKeyNYLUEIIOGVAIGG-LFKUHKJMSA-N
XLogP3.08
TPSA158.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.51
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-(3-aminopropanoylamino)-4-[[(3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 177218153
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
(2R,5R)-N-[2-amino-6-(3-aminopropanoylamino)-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 177218068
(2R,5S)-4-(3,4-difluoro-2-methoxyphenyl)-2,3,5-trimethyl-2-(trifluoromethyl)oxolane;4-formamido-6-(3-hydroxypyrrolidin-1-yl)pyridine-2-carboxamide
CID 177218225
6-(3-aminopropanoylamino)-2-[(2R,3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolan-2-yl]-[1,3]oxazolo[5,4-c]pyridine-4-carboxamide
CID 176860149
4-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-fluoropyridine-2-carboxamide
CID 169047035
4-[[(2R,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-fluoropyridine-2-carboxamide
CID 169047134
4-[[(2R,3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-(prop-2-enoylamino)pyridine-2-carboxamide
CID 176860431
6-bromo-4-[[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 176860480
4-[[(2R,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]-6-methylpyridine-2-carboxamide
CID 169046652
6-[[(2S,3S,4R,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169047170
(2R,3S,4S,5R)-N-[2-(3-aminopropanoylamino)-6-[(1R)-1,2-dihydroxyethyl]-4-pyridinyl]-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 177218080

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopropanoylamino)-4-formamidopyridine-2-carboxamide;(2R)-4-(3,4-difluoro-2-methoxyphenyl)-2,3-dimethyl-2-(trifluoromethyl)oxolane?
The IUPAC name of 6-(3-aminopropanoylamino)-4-formamidopyridine-2-carboxamide;(2R)-4-(3,4-difluoro-2-methoxyphenyl)-2,3-dimethyl-2-(trifluoromethyl)oxolane (CID 177218443) is 6-(3-aminopropanoylamino)-4-formamidopyridine-2-carboxamide;(2R)-4-(3,4-difluoro-2-methoxyphenyl)-2,3-dimethyl-2-(trifluoromethyl)oxolane.
What is the SMILES notation for 6-(3-aminopropanoylamino)-4-formamidopyridine-2-carboxamide;(2R)-4-(3,4-difluoro-2-methoxyphenyl)-2,3-dimethyl-2-(trifluoromethyl)oxolane?
The canonical SMILES for 6-(3-aminopropanoylamino)-4-formamidopyridine-2-carboxamide;(2R)-4-(3,4-difluoro-2-methoxyphenyl)-2,3-dimethyl-2-(trifluoromethyl)oxolane is COc1c(C2CO[C@@](C)(C(F)(F)F)C2C)ccc(F)c1F.NCCC(=O)Nc1cc(NC=O)cc(C(N)=O)n1.
What is the InChIKey of 6-(3-aminopropanoylamino)-4-formamidopyridine-2-carboxamide;(2R)-4-(3,4-difluoro-2-methoxyphenyl)-2,3-dimethyl-2-(trifluoromethyl)oxolane?
The InChIKey is NYLUEIIOGVAIGG-LFKUHKJMSA-N. The full InChI is InChI=1S/C14H15F5O2.C10H13N5O3/c1-7-9(6-21-13(7,2)14(17,18)19)8-4-5-10(15)11(16)12(8)20-3;11-2-1-9(17)15-8-4-6(13-5-16)3-7(14-8)10(12)18/h4-5,7,9H,6H2,1-3H3;3-5H,1-2,11H2,(H2,12,18)(H2,13,14,15,16,17)/t7?,9?,13-;/m1./s1.
What are the key properties of 6-(3-aminopropanoylamino)-4-formamidopyridine-2-carboxamide;(2R)-4-(3,4-difluoro-2-methoxyphenyl)-2,3-dimethyl-2-(trifluoromethyl)oxolane?
6-(3-aminopropanoylamino)-4-formamidopyridine-2-carboxamide;(2R)-4-(3,4-difluoro-2-methoxyphenyl)-2,3-dimethyl-2-(trifluoromethyl)oxolane has a molecular weight of 561.51 g/mol, XLogP of 3.08, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopropanoylamino)-4-formamidopyridine-2-carboxamide;(2R)-4-(3,4-difluoro-2-methoxyphenyl)-2,3-dimethyl-2-(trifluoromethyl)oxolane is sourced from PubChem (CID 177218443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).