[3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid

C29H31F3N6O5 — CID 118106864

About [3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid

[3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid (PubChem CID 118106864) has the molecular formula C29H31F3N6O5 and a molecular weight of 600.60 g/mol. Its IUPAC name is [3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid
• PubChem CID: 118106864
• Molecular Formula: C29H31F3N6O5
• Molecular Weight: 600.60 g/mol
• Exact Mass: 600.23
• IUPAC Name: [3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid
• SMILES: CC1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCOCC4)cc3F)n2)CC(N)C1NC(=O)O
• InChI: InChI=1S/C29H31F3N6O5/c1-15-13-38(14-20(33)25(15)37-28(40)41)23-4-7-34-12-22(23)36-27(39)21-3-2-17(30)26(35-21)24-18(31)10-16(11-19(24)32)29(42)5-8-43-9-6-29/h2-4,7,10-12,15,20,25,37,42H,5-6,8-9,13-14,33H2,1H3,(H,36,39)(H,40,41)
• InChIKey: XMSNPXRUMNBCKV-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 162.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.60
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid?

The IUPAC name of [3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid (CID 118106864) is [3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid.

What is the SMILES notation for [3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid?

The canonical SMILES for [3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid is CC1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(C4(O)CCOCC4)cc3F)n2)CC(N)C1NC(=O)O.

What is the InChIKey of [3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid?

The InChIKey is XMSNPXRUMNBCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O5/c1-15-13-38(14-20(33)25(15)37-28(40)41)23-4-7-34-12-22(23)36-27(39)21-3-2-17(30)26(35-21)24-18(31)10-16(11-19(24)32)29(42)5-8-43-9-6-29/h2-4,7,10-12,15,20,25,37,42H,5-6,8-9,13-14,33H2,1H3,(H,36,39)(H,40,41).

What are the key properties of [3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid?

[3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid has a molecular weight of 600.60 g/mol, XLogP of 3.23, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid is sourced from PubChem (CID 118106864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).