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

C27H29F3N6O4 — CID 118106866

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

[3-amino-1-[3-[[6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid (PubChem CID 118106866) has the molecular formula C27H29F3N6O4 and a molecular weight of 558.56 g/mol. Its IUPAC name is [3-amino-1-[3-[[6-(2,6-difluoro-4-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid
• PubChem CID: 118106866
• Molecular Formula: C27H29F3N6O4
• Molecular Weight: 558.56 g/mol
• Exact Mass: 558.22
• IUPAC Name: [3-amino-1-[3-[[6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid
• SMILES: CC(C)Oc1cc(F)c(-c2nc(C(=O)Nc3cnccc3N3CC(C)C(NC(=O)O)C(N)C3)ccc2F)c(F)c1
• InChI: InChI=1S/C27H29F3N6O4/c1-13(2)40-15-8-17(29)23(18(30)9-15)25-16(28)4-5-20(33-25)26(37)34-21-10-32-7-6-22(21)36-11-14(3)24(19(31)12-36)35-27(38)39/h4-10,13-14,19,24,35H,11-12,31H2,1-3H3,(H,34,37)(H,38,39)
• InChIKey: SVHKSPDHRGEAEF-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.56
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-amino-1-[3-[[6-(2,6-difluoro-4-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid (CID 118106866) is [3-amino-1-[3-[[6-(2,6-difluoro-4-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-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-propan-2-yloxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid is CC(C)Oc1cc(F)c(-c2nc(C(=O)Nc3cnccc3N3CC(C)C(NC(=O)O)C(N)C3)ccc2F)c(F)c1.

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

The InChIKey is SVHKSPDHRGEAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O4/c1-13(2)40-15-8-17(29)23(18(30)9-15)25-16(28)4-5-20(33-25)26(37)34-21-10-32-7-6-22(21)36-11-14(3)24(19(31)12-36)35-27(38)39/h4-10,13-14,19,24,35H,11-12,31H2,1-3H3,(H,34,37)(H,38,39).

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

[3-amino-1-[3-[[6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid has a molecular weight of 558.56 g/mol, XLogP of 4.02, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-1-[3-[[6-(2,6-difluoro-4-propan-2-yloxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamic acid is sourced from PubChem (CID 118106866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).