3-amino-N-[4-(4-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl)-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

C26H26F3N5O2 — CID 123581425

IUPAC3-amino-N-[4-(4-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl)-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESNc1cc(F)c(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1C1CC(N)C2CCCCC2O1
InChIInChI=1S/C26H26F3N5O2/c27-15-5-3-6-16(28)23(15)24-17(29)10-19(31)25(34-24)26(35)33-20-12-32-9-8-14(20)22-11-18(30)13-4-1-2-7-21(13)36-22/h3,5-6,8-10,12-13,18,21-22H,1-2,4,7,11,30-31H2,(H,33,35)
InChIKeyVZRSHEXVQDLCGY-UHFFFAOYSA-N
MW497.52 g/mol
LogP4.74
Rot. Bonds4

About 3-amino-N-[4-(4-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl)-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide

3-amino-N-[4-(4-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl)-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (PubChem CID 123581425) has the molecular formula C26H26F3N5O2 and a molecular weight of 497.52 g/mol. Its IUPAC name is 3-amino-N-[4-(4-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl)-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-(4-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl)-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
PubChem CID123581425
Molecular FormulaC26H26F3N5O2
Molecular Weight497.52 g/mol
Exact Mass497.20
IUPAC Name3-amino-N-[4-(4-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl)-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
SMILESNc1cc(F)c(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1C1CC(N)C2CCCCC2O1
InChIInChI=1S/C26H26F3N5O2/c27-15-5-3-6-16(28)23(15)24-17(29)10-19(31)25(34-24)26(35)33-20-12-32-9-8-14(20)22-11-18(30)13-4-1-2-7-21(13)36-22/h3,5-6,8-10,12-13,18,21-22H,1-2,4,7,11,30-31H2,(H,33,35)
InChIKeyVZRSHEXVQDLCGY-UHFFFAOYSA-N
XLogP4.74
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-amino-N-[4-(4-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl)-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(4-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl)-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[4-(4-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl)-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide (CID 123581425) is 3-amino-N-[4-(4-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl)-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-(4-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl)-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-(4-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl)-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is Nc1cc(F)c(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1C1CC(N)C2CCCCC2O1.
What is the InChIKey of 3-amino-N-[4-(4-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl)-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
The InChIKey is VZRSHEXVQDLCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O2/c27-15-5-3-6-16(28)23(15)24-17(29)10-19(31)25(34-24)26(35)33-20-12-32-9-8-14(20)22-11-18(30)13-4-1-2-7-21(13)36-22/h3,5-6,8-10,12-13,18,21-22H,1-2,4,7,11,30-31H2,(H,33,35).
What are the key properties of 3-amino-N-[4-(4-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl)-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide?
3-amino-N-[4-(4-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl)-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide has a molecular weight of 497.52 g/mol, XLogP of 4.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(4-amino-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl)-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 123581425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).