2-(1,1-difluoroethyl)-N-[3-(10-ethyl-9-oxo-5-oxa-2,10,12-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-14-yl)-4-methylphenyl]pyridine-4-carboxamide

C28H31F2N5O3 — CID 129271616

IUPAC2-(1,1-difluoroethyl)-N-[3-(10-ethyl-9-oxo-5-oxa-2,10,12-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-14-yl)-4-methylphenyl]pyridine-4-carboxamide
SMILESCCN1C(=O)CCCOCCNc2cc(-c3cc(NC(=O)c4ccnc(C(C)(F)F)c4)ccc3C)cnc21
InChIInChI=1S/C28H31F2N5O3/c1-4-35-25(36)6-5-12-38-13-11-31-23-14-20(17-33-26(23)35)22-16-21(8-7-18(22)2)34-27(37)19-9-10-32-24(15-19)28(3,29)30/h7-10,14-17,31H,4-6,11-13H2,1-3H3,(H,34,37)
InChIKeyWDMLNBQXYQJUIY-UHFFFAOYSA-N
MW523.58 g/mol
LogP5.39
Rot. Bonds5

About 2-(1,1-difluoroethyl)-N-[3-(10-ethyl-9-oxo-5-oxa-2,10,12-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-14-yl)-4-methylphenyl]pyridine-4-carboxamide

2-(1,1-difluoroethyl)-N-[3-(10-ethyl-9-oxo-5-oxa-2,10,12-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-14-yl)-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 129271616) has the molecular formula C28H31F2N5O3 and a molecular weight of 523.58 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[3-(10-ethyl-9-oxo-5-oxa-2,10,12-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-14-yl)-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-N-[3-(10-ethyl-9-oxo-5-oxa-2,10,12-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-14-yl)-4-methylphenyl]pyridine-4-carboxamide
PubChem CID129271616
Molecular FormulaC28H31F2N5O3
Molecular Weight523.58 g/mol
Exact Mass523.24
IUPAC Name2-(1,1-difluoroethyl)-N-[3-(10-ethyl-9-oxo-5-oxa-2,10,12-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-14-yl)-4-methylphenyl]pyridine-4-carboxamide
SMILESCCN1C(=O)CCCOCCNc2cc(-c3cc(NC(=O)c4ccnc(C(C)(F)F)c4)ccc3C)cnc21
InChIInChI=1S/C28H31F2N5O3/c1-4-35-25(36)6-5-12-38-13-11-31-23-14-20(17-33-26(23)35)22-16-21(8-7-18(22)2)34-27(37)19-9-10-32-24(15-19)28(3,29)30/h7-10,14-17,31H,4-6,11-13H2,1-3H3,(H,34,37)
InChIKeyWDMLNBQXYQJUIY-UHFFFAOYSA-N
XLogP5.39
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.58
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(1,1-difluoroethyl)-N-[3-(10-ethyl-9-oxo-5-oxa-2,10,12-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-14-yl)-4-methylphenyl]pyridine-4-carboxamide with MolForge

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Related Compounds

N-[3-[(10R,11R,15R)-8-ethyl-9-oxo-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 129272030
N-[3-(8-ethyl-9-oxo-13-oxa-6,8-diazatetracyclo[8.5.0.02,7.011,15]pentadeca-2(7),3,5-trien-4-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 137361907
N-[3-(10-ethyl-9-oxo-5,8-dioxa-10,12-diazatricyclo[9.4.0.02,7]pentadeca-1(11),12,14-trien-14-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 129271679
N-[5-(7-ethyl-6-oxo-1,2,4,5,5a,11b-hexahydrooxepino[4,5-c][1,8]naphthyridin-10-yl)-6-methyl-3-pyridinyl]-2-(2-fluoropropan-2-yl)pyridine-4-carboxamide
CID 139393813
N-[3-[(4aS,6R)-5,5-difluoro-6-hydroxy-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
CID 156758414
N-[3-[(4aR,6R)-6-hydroxy-1,2,4,4a,5,6-hexahydro-[1,4]oxazino[4,3-a][1,5]naphthyridin-9-yl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide
CID 129271923
2-(1,1-difluoroethyl)-N-[3-[6-(1,3-dimethylpyrazol-4-yl)-5-(3-hydroxyoxetan-3-yl)-3-pyridinyl]-4-methylphenyl]pyridine-4-carboxamide
CID 134609586
2-(1,1-difluoroethyl)-N-[3-[5-(2-methoxyethyl)-7,8-dihydro-6H-1,5-naphthyridin-3-yl]-4-methylphenyl]pyridine-4-carboxamide;ethane-1,2-diol
CID 145332960
methyl 5-[5-[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]-3-morpholin-4-yl-2-pyridinyl]pent-4-ynoate
CID 163255578
N-[3-(4-ethyl-3-oxospiro[2a,8b-dihydro-2H-cyclobuta[c][1,8]naphthyridine-1,4'-oxane]-7-yl)-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-(8-methyl-7-oxo-1,8-naphthyridin-3-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 158120045
6-[5-[5-[[2-(1,1-difluoroethyl)pyridine-4-carbonyl]amino]-2-methylphenyl]-3-pyridinyl]-N-methylpyrimidine-4-carboxamide
CID 168930025
N-[4-methyl-3-[5-morpholin-4-yl-6-[3-(3-oxomorpholin-4-yl)prop-1-ynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 163255680

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-N-[3-(10-ethyl-9-oxo-5-oxa-2,10,12-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-14-yl)-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoroethyl)-N-[3-(10-ethyl-9-oxo-5-oxa-2,10,12-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-14-yl)-4-methylphenyl]pyridine-4-carboxamide (CID 129271616) is 2-(1,1-difluoroethyl)-N-[3-(10-ethyl-9-oxo-5-oxa-2,10,12-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-14-yl)-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoroethyl)-N-[3-(10-ethyl-9-oxo-5-oxa-2,10,12-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-14-yl)-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoroethyl)-N-[3-(10-ethyl-9-oxo-5-oxa-2,10,12-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-14-yl)-4-methylphenyl]pyridine-4-carboxamide is CCN1C(=O)CCCOCCNc2cc(-c3cc(NC(=O)c4ccnc(C(C)(F)F)c4)ccc3C)cnc21.
What is the InChIKey of 2-(1,1-difluoroethyl)-N-[3-(10-ethyl-9-oxo-5-oxa-2,10,12-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-14-yl)-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is WDMLNBQXYQJUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N5O3/c1-4-35-25(36)6-5-12-38-13-11-31-23-14-20(17-33-26(23)35)22-16-21(8-7-18(22)2)34-27(37)19-9-10-32-24(15-19)28(3,29)30/h7-10,14-17,31H,4-6,11-13H2,1-3H3,(H,34,37).
What are the key properties of 2-(1,1-difluoroethyl)-N-[3-(10-ethyl-9-oxo-5-oxa-2,10,12-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-14-yl)-4-methylphenyl]pyridine-4-carboxamide?
2-(1,1-difluoroethyl)-N-[3-(10-ethyl-9-oxo-5-oxa-2,10,12-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-14-yl)-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 523.58 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-N-[3-(10-ethyl-9-oxo-5-oxa-2,10,12-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-14-yl)-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 129271616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).