2-(1,1-difluoroethyl)-N-[4-methyl-3-[(10R)-6-oxo-12-oxa-1,7-diazatricyclo[8.4.0.02,7]tetradeca-2,4-dien-4-yl]phenyl]pyridine-4-carboxamide

C26H26F2N4O3 — CID 139393849

IUPAC2-(1,1-difluoroethyl)-N-[4-methyl-3-[(10R)-6-oxo-12-oxa-1,7-diazatricyclo[8.4.0.02,7]tetradeca-2,4-dien-4-yl]phenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc2n(c(=O)c1)CC[C@@H]1COCCN21
InChIInChI=1S/C26H26F2N4O3/c1-16-3-4-19(30-25(34)17-5-7-29-22(11-17)26(2,27)28)14-21(16)18-12-23-31-9-10-35-15-20(31)6-8-32(23)24(33)13-18/h3-5,7,11-14,20H,6,8-10,15H2,1-2H3,(H,30,34)/t20-/m1/s1
InChIKeyVJRRZXGZVPUOOM-HXUWFJFHSA-N
MW480.52 g/mol
LogP4.19
Rot. Bonds4

About 2-(1,1-difluoroethyl)-N-[4-methyl-3-[(10R)-6-oxo-12-oxa-1,7-diazatricyclo[8.4.0.02,7]tetradeca-2,4-dien-4-yl]phenyl]pyridine-4-carboxamide

2-(1,1-difluoroethyl)-N-[4-methyl-3-[(10R)-6-oxo-12-oxa-1,7-diazatricyclo[8.4.0.02,7]tetradeca-2,4-dien-4-yl]phenyl]pyridine-4-carboxamide (PubChem CID 139393849) has the molecular formula C26H26F2N4O3 and a molecular weight of 480.52 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[4-methyl-3-[(10R)-6-oxo-12-oxa-1,7-diazatricyclo[8.4.0.02,7]tetradeca-2,4-dien-4-yl]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-N-[4-methyl-3-[(10R)-6-oxo-12-oxa-1,7-diazatricyclo[8.4.0.02,7]tetradeca-2,4-dien-4-yl]phenyl]pyridine-4-carboxamide
PubChem CID139393849
Molecular FormulaC26H26F2N4O3
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name2-(1,1-difluoroethyl)-N-[4-methyl-3-[(10R)-6-oxo-12-oxa-1,7-diazatricyclo[8.4.0.02,7]tetradeca-2,4-dien-4-yl]phenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc2n(c(=O)c1)CC[C@@H]1COCCN21
InChIInChI=1S/C26H26F2N4O3/c1-16-3-4-19(30-25(34)17-5-7-29-22(11-17)26(2,27)28)14-21(16)18-12-23-31-9-10-35-15-20(31)6-8-32(23)24(33)13-18/h3-5,7,11-14,20H,6,8-10,15H2,1-2H3,(H,30,34)/t20-/m1/s1
InChIKeyVJRRZXGZVPUOOM-HXUWFJFHSA-N
XLogP4.19
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-N-[4-methyl-3-[(10R)-6-oxo-12-oxa-1,7-diazatricyclo[8.4.0.02,7]tetradeca-2,4-dien-4-yl]phenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoroethyl)-N-[4-methyl-3-[(10R)-6-oxo-12-oxa-1,7-diazatricyclo[8.4.0.02,7]tetradeca-2,4-dien-4-yl]phenyl]pyridine-4-carboxamide (CID 139393849) is 2-(1,1-difluoroethyl)-N-[4-methyl-3-[(10R)-6-oxo-12-oxa-1,7-diazatricyclo[8.4.0.02,7]tetradeca-2,4-dien-4-yl]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoroethyl)-N-[4-methyl-3-[(10R)-6-oxo-12-oxa-1,7-diazatricyclo[8.4.0.02,7]tetradeca-2,4-dien-4-yl]phenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoroethyl)-N-[4-methyl-3-[(10R)-6-oxo-12-oxa-1,7-diazatricyclo[8.4.0.02,7]tetradeca-2,4-dien-4-yl]phenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc2n(c(=O)c1)CC[C@@H]1COCCN21.
What is the InChIKey of 2-(1,1-difluoroethyl)-N-[4-methyl-3-[(10R)-6-oxo-12-oxa-1,7-diazatricyclo[8.4.0.02,7]tetradeca-2,4-dien-4-yl]phenyl]pyridine-4-carboxamide?
The InChIKey is VJRRZXGZVPUOOM-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H26F2N4O3/c1-16-3-4-19(30-25(34)17-5-7-29-22(11-17)26(2,27)28)14-21(16)18-12-23-31-9-10-35-15-20(31)6-8-32(23)24(33)13-18/h3-5,7,11-14,20H,6,8-10,15H2,1-2H3,(H,30,34)/t20-/m1/s1.
What are the key properties of 2-(1,1-difluoroethyl)-N-[4-methyl-3-[(10R)-6-oxo-12-oxa-1,7-diazatricyclo[8.4.0.02,7]tetradeca-2,4-dien-4-yl]phenyl]pyridine-4-carboxamide?
2-(1,1-difluoroethyl)-N-[4-methyl-3-[(10R)-6-oxo-12-oxa-1,7-diazatricyclo[8.4.0.02,7]tetradeca-2,4-dien-4-yl]phenyl]pyridine-4-carboxamide has a molecular weight of 480.52 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-N-[4-methyl-3-[(10R)-6-oxo-12-oxa-1,7-diazatricyclo[8.4.0.02,7]tetradeca-2,4-dien-4-yl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 139393849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).