N-[3-[(3S,4aS,7aS)-2-amino-3-fluoro-3-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4,5-difluorophenyl]-5-fluoropyridine-2-carboxamide

C20H17F5N4O2 — CID 126574464

About N-[3-[(3S,4aS,7aS)-2-amino-3-fluoro-3-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4,5-difluorophenyl]-5-fluoropyridine-2-carboxamide

N-[3-[(3S,4aS,7aS)-2-amino-3-fluoro-3-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4,5-difluorophenyl]-5-fluoropyridine-2-carboxamide (PubChem CID 126574464) has the molecular formula C20H17F5N4O2 and a molecular weight of 440.37 g/mol. Its IUPAC name is N-[3-[(3S,4aS,7aS)-2-amino-3-fluoro-3-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4,5-difluorophenyl]-5-fluoropyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(3S,4aS,7aS)-2-amino-3-fluoro-3-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4,5-difluorophenyl]-5-fluoropyridine-2-carboxamide
• PubChem CID: 126574464
• Molecular Formula: C20H17F5N4O2
• Molecular Weight: 440.37 g/mol
• Exact Mass: 440.13
• IUPAC Name: N-[3-[(3S,4aS,7aS)-2-amino-3-fluoro-3-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4,5-difluorophenyl]-5-fluoropyridine-2-carboxamide
• SMILES: NC1=N[C@@]2(c3cc(NC(=O)c4ccc(F)cn4)cc(F)c3F)COC[C@H]2C[C@@]1(F)CF
• InChI: InChI=1S/C20H17F5N4O2/c21-8-19(25)5-10-7-31-9-20(10,29-18(19)26)13-3-12(4-14(23)16(13)24)28-17(30)15-2-1-11(22)6-27-15/h1-4,6,10H,5,7-9H2,(H2,26,29)(H,28,30)/t10-,19-,20+/m1/s1
• InChIKey: RPDUUTMKPQGXOA-NIXNKXAPSA-N
• XLogP: 3.03
• TPSA: 89.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.37
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S,4aS,7aS)-2-amino-3-fluoro-3-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4,5-difluorophenyl]-5-fluoropyridine-2-carboxamide?

The IUPAC name of N-[3-[(3S,4aS,7aS)-2-amino-3-fluoro-3-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4,5-difluorophenyl]-5-fluoropyridine-2-carboxamide (CID 126574464) is N-[3-[(3S,4aS,7aS)-2-amino-3-fluoro-3-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4,5-difluorophenyl]-5-fluoropyridine-2-carboxamide.

What is the SMILES notation for N-[3-[(3S,4aS,7aS)-2-amino-3-fluoro-3-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4,5-difluorophenyl]-5-fluoropyridine-2-carboxamide?

The canonical SMILES for N-[3-[(3S,4aS,7aS)-2-amino-3-fluoro-3-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4,5-difluorophenyl]-5-fluoropyridine-2-carboxamide is NC1=N[C@@]2(c3cc(NC(=O)c4ccc(F)cn4)cc(F)c3F)COC[C@H]2C[C@@]1(F)CF.

What is the InChIKey of N-[3-[(3S,4aS,7aS)-2-amino-3-fluoro-3-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4,5-difluorophenyl]-5-fluoropyridine-2-carboxamide?

The InChIKey is RPDUUTMKPQGXOA-NIXNKXAPSA-N. The full InChI is InChI=1S/C20H17F5N4O2/c21-8-19(25)5-10-7-31-9-20(10,29-18(19)26)13-3-12(4-14(23)16(13)24)28-17(30)15-2-1-11(22)6-27-15/h1-4,6,10H,5,7-9H2,(H2,26,29)(H,28,30)/t10-,19-,20+/m1/s1.

What are the key properties of N-[3-[(3S,4aS,7aS)-2-amino-3-fluoro-3-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4,5-difluorophenyl]-5-fluoropyridine-2-carboxamide?

N-[3-[(3S,4aS,7aS)-2-amino-3-fluoro-3-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4,5-difluorophenyl]-5-fluoropyridine-2-carboxamide has a molecular weight of 440.37 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3S,4aS,7aS)-2-amino-3-fluoro-3-(fluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-b]pyridin-7a-yl]-4,5-difluorophenyl]-5-fluoropyridine-2-carboxamide is sourced from PubChem (CID 126574464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).