N-[3-[(4aS,5S,7aS)-2-amino-5-(difluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1,2-dihydropyridine-5-carboxamide

C19H19F3N4O2S — CID 67279380

IUPACN-[3-[(4aS,5S,7aS)-2-amino-5-(difluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1,2-dihydropyridine-5-carboxamide
SMILESNC1=N[C@@]2(c3cc(NC(=O)C4=CNCC=C4)ccc3F)CO[C@H](C(F)F)[C@H]2CS1
InChIInChI=1S/C19H19F3N4O2S/c20-14-4-3-11(25-17(27)10-2-1-5-24-7-10)6-12(14)19-9-28-15(16(21)22)13(19)8-29-18(23)26-19/h1-4,6-7,13,15-16,24H,5,8-9H2,(H2,23,26)(H,25,27)/t13-,15+,19-/m1/s1
InChIKeyOXCJFKBXXISRJI-FRIZHTMISA-N
MW424.45 g/mol
LogP2.34
Rot. Bonds4

About N-[3-[(4aS,5S,7aS)-2-amino-5-(difluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1,2-dihydropyridine-5-carboxamide

N-[3-[(4aS,5S,7aS)-2-amino-5-(difluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1,2-dihydropyridine-5-carboxamide (PubChem CID 67279380) has the molecular formula C19H19F3N4O2S and a molecular weight of 424.45 g/mol. Its IUPAC name is N-[3-[(4aS,5S,7aS)-2-amino-5-(difluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1,2-dihydropyridine-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(4aS,5S,7aS)-2-amino-5-(difluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1,2-dihydropyridine-5-carboxamide
PubChem CID67279380
Molecular FormulaC19H19F3N4O2S
Molecular Weight424.45 g/mol
Exact Mass424.12
IUPAC NameN-[3-[(4aS,5S,7aS)-2-amino-5-(difluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1,2-dihydropyridine-5-carboxamide
SMILESNC1=N[C@@]2(c3cc(NC(=O)C4=CNCC=C4)ccc3F)CO[C@H](C(F)F)[C@H]2CS1
InChIInChI=1S/C19H19F3N4O2S/c20-14-4-3-11(25-17(27)10-2-1-5-24-7-10)6-12(14)19-9-28-15(16(21)22)13(19)8-29-18(23)26-19/h1-4,6-7,13,15-16,24H,5,8-9H2,(H2,23,26)(H,25,27)/t13-,15+,19-/m1/s1
InChIKeyOXCJFKBXXISRJI-FRIZHTMISA-N
XLogP2.34
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[3-[(4aS,5S,7aS)-2-amino-5-(difluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1,2-dihydropyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4aS,5S,7aS)-2-amino-5-(difluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1,2-dihydropyridine-5-carboxamide?
The IUPAC name of N-[3-[(4aS,5S,7aS)-2-amino-5-(difluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1,2-dihydropyridine-5-carboxamide (CID 67279380) is N-[3-[(4aS,5S,7aS)-2-amino-5-(difluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1,2-dihydropyridine-5-carboxamide.
What is the SMILES notation for N-[3-[(4aS,5S,7aS)-2-amino-5-(difluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1,2-dihydropyridine-5-carboxamide?
The canonical SMILES for N-[3-[(4aS,5S,7aS)-2-amino-5-(difluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1,2-dihydropyridine-5-carboxamide is NC1=N[C@@]2(c3cc(NC(=O)C4=CNCC=C4)ccc3F)CO[C@H](C(F)F)[C@H]2CS1.
What is the InChIKey of N-[3-[(4aS,5S,7aS)-2-amino-5-(difluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1,2-dihydropyridine-5-carboxamide?
The InChIKey is OXCJFKBXXISRJI-FRIZHTMISA-N. The full InChI is InChI=1S/C19H19F3N4O2S/c20-14-4-3-11(25-17(27)10-2-1-5-24-7-10)6-12(14)19-9-28-15(16(21)22)13(19)8-29-18(23)26-19/h1-4,6-7,13,15-16,24H,5,8-9H2,(H2,23,26)(H,25,27)/t13-,15+,19-/m1/s1.
What are the key properties of N-[3-[(4aS,5S,7aS)-2-amino-5-(difluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1,2-dihydropyridine-5-carboxamide?
N-[3-[(4aS,5S,7aS)-2-amino-5-(difluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1,2-dihydropyridine-5-carboxamide has a molecular weight of 424.45 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4aS,5S,7aS)-2-amino-5-(difluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1,2-dihydropyridine-5-carboxamide is sourced from PubChem (CID 67279380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).