2-(1,1-difluoroethyl)-N-[3-(9,9-dimethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)-4-methylphenyl]pyridine-4-carboxamide

C26H27F2N5O3 — CID 129271547

IUPAC2-(1,1-difluoroethyl)-N-[3-(9,9-dimethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc2c(nn1)OC(C)(C)C1COCCN21
InChIInChI=1S/C26H27F2N5O3/c1-15-5-6-17(30-23(34)16-7-8-29-21(11-16)26(4,27)28)12-18(15)19-13-20-24(32-31-19)36-25(2,3)22-14-35-10-9-33(20)22/h5-8,11-13,22H,9-10,14H2,1-4H3,(H,30,34)
InChIKeyLMUPULOUKUAQMO-UHFFFAOYSA-N
MW495.53 g/mol
LogP4.59
Rot. Bonds4

About 2-(1,1-difluoroethyl)-N-[3-(9,9-dimethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)-4-methylphenyl]pyridine-4-carboxamide

2-(1,1-difluoroethyl)-N-[3-(9,9-dimethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)-4-methylphenyl]pyridine-4-carboxamide (PubChem CID 129271547) has the molecular formula C26H27F2N5O3 and a molecular weight of 495.53 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-N-[3-(9,9-dimethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)-4-methylphenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-N-[3-(9,9-dimethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)-4-methylphenyl]pyridine-4-carboxamide
PubChem CID129271547
Molecular FormulaC26H27F2N5O3
Molecular Weight495.53 g/mol
Exact Mass495.21
IUPAC Name2-(1,1-difluoroethyl)-N-[3-(9,9-dimethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)-4-methylphenyl]pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc2c(nn1)OC(C)(C)C1COCCN21
InChIInChI=1S/C26H27F2N5O3/c1-15-5-6-17(30-23(34)16-7-8-29-21(11-16)26(4,27)28)12-18(15)19-13-20-24(32-31-19)36-25(2,3)22-14-35-10-9-33(20)22/h5-8,11-13,22H,9-10,14H2,1-4H3,(H,30,34)
InChIKeyLMUPULOUKUAQMO-UHFFFAOYSA-N
XLogP4.59
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(1,1-difluoroethyl)-N-[3-(9,9-dimethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)-4-methylphenyl]pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-N-[3-(9,9-dimethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)-4-methylphenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(1,1-difluoroethyl)-N-[3-(9,9-dimethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)-4-methylphenyl]pyridine-4-carboxamide (CID 129271547) is 2-(1,1-difluoroethyl)-N-[3-(9,9-dimethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)-4-methylphenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(1,1-difluoroethyl)-N-[3-(9,9-dimethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)-4-methylphenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(1,1-difluoroethyl)-N-[3-(9,9-dimethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)-4-methylphenyl]pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(C)(F)F)c2)cc1-c1cc2c(nn1)OC(C)(C)C1COCCN21.
What is the InChIKey of 2-(1,1-difluoroethyl)-N-[3-(9,9-dimethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)-4-methylphenyl]pyridine-4-carboxamide?
The InChIKey is LMUPULOUKUAQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O3/c1-15-5-6-17(30-23(34)16-7-8-29-21(11-16)26(4,27)28)12-18(15)19-13-20-24(32-31-19)36-25(2,3)22-14-35-10-9-33(20)22/h5-8,11-13,22H,9-10,14H2,1-4H3,(H,30,34).
What are the key properties of 2-(1,1-difluoroethyl)-N-[3-(9,9-dimethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)-4-methylphenyl]pyridine-4-carboxamide?
2-(1,1-difluoroethyl)-N-[3-(9,9-dimethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)-4-methylphenyl]pyridine-4-carboxamide has a molecular weight of 495.53 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-N-[3-(9,9-dimethyl-8,12-dioxa-1,5,6-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl)-4-methylphenyl]pyridine-4-carboxamide is sourced from PubChem (CID 129271547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).