N-[4-[(3R,4R,5S)-3-amino-5-cyclopropyl-4-hydroxypiperidin-1-yl]-3-pyridinyl]-7-(2,6-difluoro-4-methoxyphenyl)-1,5-naphthyridine-2-carboxamide

C29H28F2N6O3 — CID 118646877

About N-[4-[(3R,4R,5S)-3-amino-5-cyclopropyl-4-hydroxypiperidin-1-yl]-3-pyridinyl]-7-(2,6-difluoro-4-methoxyphenyl)-1,5-naphthyridine-2-carboxamide

N-[4-[(3R,4R,5S)-3-amino-5-cyclopropyl-4-hydroxypiperidin-1-yl]-3-pyridinyl]-7-(2,6-difluoro-4-methoxyphenyl)-1,5-naphthyridine-2-carboxamide (PubChem CID 118646877) has the molecular formula C29H28F2N6O3 and a molecular weight of 546.58 g/mol. Its IUPAC name is N-[4-[(3R,4R,5S)-3-amino-5-cyclopropyl-4-hydroxypiperidin-1-yl]-3-pyridinyl]-7-(2,6-difluoro-4-methoxyphenyl)-1,5-naphthyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(3R,4R,5S)-3-amino-5-cyclopropyl-4-hydroxypiperidin-1-yl]-3-pyridinyl]-7-(2,6-difluoro-4-methoxyphenyl)-1,5-naphthyridine-2-carboxamide
• PubChem CID: 118646877
• Molecular Formula: C29H28F2N6O3
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.22
• IUPAC Name: N-[4-[(3R,4R,5S)-3-amino-5-cyclopropyl-4-hydroxypiperidin-1-yl]-3-pyridinyl]-7-(2,6-difluoro-4-methoxyphenyl)-1,5-naphthyridine-2-carboxamide
• SMILES: COc1cc(F)c(-c2cnc3ccc(C(=O)Nc4cnccc4N4C[C@@H](N)[C@H](O)[C@@H](C5CC5)C4)nc3c2)c(F)c1
• InChI: InChI=1S/C29H28F2N6O3/c1-40-17-9-19(30)27(20(31)10-17)16-8-24-22(34-11-16)4-5-23(35-24)29(39)36-25-12-33-7-6-26(25)37-13-18(15-2-3-15)28(38)21(32)14-37/h4-12,15,18,21,28,38H,2-3,13-14,32H2,1H3,(H,36,39)/t18-,21-,28-/m1/s1
• InChIKey: LCGLBYKZKAJSNS-PNLFWNEXSA-N
• XLogP: 3.77
• TPSA: 126.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,4R,5S)-3-amino-5-cyclopropyl-4-hydroxypiperidin-1-yl]-3-pyridinyl]-7-(2,6-difluoro-4-methoxyphenyl)-1,5-naphthyridine-2-carboxamide?

The IUPAC name of N-[4-[(3R,4R,5S)-3-amino-5-cyclopropyl-4-hydroxypiperidin-1-yl]-3-pyridinyl]-7-(2,6-difluoro-4-methoxyphenyl)-1,5-naphthyridine-2-carboxamide (CID 118646877) is N-[4-[(3R,4R,5S)-3-amino-5-cyclopropyl-4-hydroxypiperidin-1-yl]-3-pyridinyl]-7-(2,6-difluoro-4-methoxyphenyl)-1,5-naphthyridine-2-carboxamide.

What is the SMILES notation for N-[4-[(3R,4R,5S)-3-amino-5-cyclopropyl-4-hydroxypiperidin-1-yl]-3-pyridinyl]-7-(2,6-difluoro-4-methoxyphenyl)-1,5-naphthyridine-2-carboxamide?

The canonical SMILES for N-[4-[(3R,4R,5S)-3-amino-5-cyclopropyl-4-hydroxypiperidin-1-yl]-3-pyridinyl]-7-(2,6-difluoro-4-methoxyphenyl)-1,5-naphthyridine-2-carboxamide is COc1cc(F)c(-c2cnc3ccc(C(=O)Nc4cnccc4N4C[C@@H](N)[C@H](O)[C@@H](C5CC5)C4)nc3c2)c(F)c1.

What is the InChIKey of N-[4-[(3R,4R,5S)-3-amino-5-cyclopropyl-4-hydroxypiperidin-1-yl]-3-pyridinyl]-7-(2,6-difluoro-4-methoxyphenyl)-1,5-naphthyridine-2-carboxamide?

The InChIKey is LCGLBYKZKAJSNS-PNLFWNEXSA-N. The full InChI is InChI=1S/C29H28F2N6O3/c1-40-17-9-19(30)27(20(31)10-17)16-8-24-22(34-11-16)4-5-23(35-24)29(39)36-25-12-33-7-6-26(25)37-13-18(15-2-3-15)28(38)21(32)14-37/h4-12,15,18,21,28,38H,2-3,13-14,32H2,1H3,(H,36,39)/t18-,21-,28-/m1/s1.

What are the key properties of N-[4-[(3R,4R,5S)-3-amino-5-cyclopropyl-4-hydroxypiperidin-1-yl]-3-pyridinyl]-7-(2,6-difluoro-4-methoxyphenyl)-1,5-naphthyridine-2-carboxamide?

N-[4-[(3R,4R,5S)-3-amino-5-cyclopropyl-4-hydroxypiperidin-1-yl]-3-pyridinyl]-7-(2,6-difluoro-4-methoxyphenyl)-1,5-naphthyridine-2-carboxamide has a molecular weight of 546.58 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3R,4R,5S)-3-amino-5-cyclopropyl-4-hydroxypiperidin-1-yl]-3-pyridinyl]-7-(2,6-difluoro-4-methoxyphenyl)-1,5-naphthyridine-2-carboxamide is sourced from PubChem (CID 118646877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).