[(3R,4S,5S)-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 118060844

About [(3R,4S,5S)-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

[(3R,4S,5S)-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 118060844) has the molecular formula C27H29F3N6O4 and a molecular weight of 558.56 g/mol. Its IUPAC name is [(3R,4S,5S)-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: [(3R,4S,5S)-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: 118060844
• Molecular Formula: C27H29F3N6O4
• Molecular Weight: 558.56 g/mol
• Exact Mass: 558.22
• IUPAC Name: [(3R,4S,5S)-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)Nc3cnccc3N3C[C@@H](N)[C@@H](NC(=O)O)[C@@H](C)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)/t14-,19+,24-/m0/s1
• InChIKey: SVHKSPDHRGEAEF-XTIXSBCISA-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 [(3R,4S,5S)-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 [(3R,4S,5S)-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 118060844) is [(3R,4S,5S)-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 [(3R,4S,5S)-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 [(3R,4S,5S)-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)Nc3cnccc3N3C[C@@H](N)[C@@H](NC(=O)O)[C@@H](C)C3)ccc2F)c(F)c1.

What is the InChIKey of [(3R,4S,5S)-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-XTIXSBCISA-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)/t14-,19+,24-/m0/s1.

What are the key properties of [(3R,4S,5S)-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?

[(3R,4S,5S)-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 [(3R,4S,5S)-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 118060844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).