cis-(1S,2S)-N-[1-(cyclopropylmethyl)-3-[4-[[2-[[7-[(2-fluorocyclopropanecarbonyl)amino]-3-(4-methyl-3-pyridinyl)-2-oxo-1,6-naphthyridin-1-yl]methyl]cyclopropyl]methyl]-3-pyridinyl]-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide

C44H40F2N8O4 — CID 167188740

About cis-(1S,2S)-N-[1-(cyclopropylmethyl)-3-[4-[[2-[[7-[(2-fluorocyclopropanecarbonyl)amino]-3-(4-methyl-3-pyridinyl)-2-oxo-1,6-naphthyridin-1-yl]methyl]cyclopropyl]methyl]-3-pyridinyl]-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide

cis-(1S,2S)-N-[1-(cyclopropylmethyl)-3-[4-[[2-[[7-[(2-fluorocyclopropanecarbonyl)amino]-3-(4-methyl-3-pyridinyl)-2-oxo-1,6-naphthyridin-1-yl]methyl]cyclopropyl]methyl]-3-pyridinyl]-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 167188740) has the molecular formula C44H40F2N8O4 and a molecular weight of 782.85 g/mol. Its IUPAC name is cis-(1S,2S)-N-[1-(cyclopropylmethyl)-3-[4-[[2-[[7-[(2-fluorocyclopropanecarbonyl)amino]-3-(4-methyl-3-pyridinyl)-2-oxo-1,6-naphthyridin-1-yl]methyl]cyclopropyl]methyl]-3-pyridinyl]-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,2S)-N-[1-(cyclopropylmethyl)-3-[4-[[2-[[7-[(2-fluorocyclopropanecarbonyl)amino]-3-(4-methyl-3-pyridinyl)-2-oxo-1,6-naphthyridin-1-yl]methyl]cyclopropyl]methyl]-3-pyridinyl]-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide
• PubChem CID: 167188740
• Molecular Formula: C44H40F2N8O4
• Molecular Weight: 782.85 g/mol
• Exact Mass: 782.31
• IUPAC Name: cis-(1S,2S)-N-[1-(cyclopropylmethyl)-3-[4-[[2-[[7-[(2-fluorocyclopropanecarbonyl)amino]-3-(4-methyl-3-pyridinyl)-2-oxo-1,6-naphthyridin-1-yl]methyl]cyclopropyl]methyl]-3-pyridinyl]-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide
• SMILES: Cc1ccncc1-c1cc2cnc(NC(=O)C3CC3F)cc2n(CC2CC2Cc2ccncc2-c2cc3cnc(NC(=O)[C@@H]4C[C@@H]4F)cc3n(CC3CC3)c2=O)c1=O
• InChI: InChI=1S/C44H40F2N8O4/c1-22-4-6-47-18-33(22)29-10-26-16-49-40(52-42(56)32-13-36(32)46)15-38(26)54(43(29)57)21-28-9-25(28)8-24-5-7-48-19-34(24)30-11-27-17-50-39(51-41(55)31-12-35(31)45)14-37(27)53(44(30)58)20-23-2-3-23/h4-7,10-11,14-19,23,25,28,31-32,35-36H,2-3,8-9,12-13,20-21H2,1H3,(H,49,52,56)(H,50,51,55)/t25?,28?,31-,32?,35+,36?/m1/s1
• InChIKey: NHJFAFCOVPXCCF-FSUNUMKGSA-N
• XLogP: 6.42
• TPSA: 153.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.85
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[1-(cyclopropylmethyl)-3-[4-[[2-[[7-[(2-fluorocyclopropanecarbonyl)amino]-3-(4-methyl-3-pyridinyl)-2-oxo-1,6-naphthyridin-1-yl]methyl]cyclopropyl]methyl]-3-pyridinyl]-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide?

The IUPAC name of cis-(1S,2S)-N-[1-(cyclopropylmethyl)-3-[4-[[2-[[7-[(2-fluorocyclopropanecarbonyl)amino]-3-(4-methyl-3-pyridinyl)-2-oxo-1,6-naphthyridin-1-yl]methyl]cyclopropyl]methyl]-3-pyridinyl]-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide (CID 167188740) is cis-(1S,2S)-N-[1-(cyclopropylmethyl)-3-[4-[[2-[[7-[(2-fluorocyclopropanecarbonyl)amino]-3-(4-methyl-3-pyridinyl)-2-oxo-1,6-naphthyridin-1-yl]methyl]cyclopropyl]methyl]-3-pyridinyl]-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1S,2S)-N-[1-(cyclopropylmethyl)-3-[4-[[2-[[7-[(2-fluorocyclopropanecarbonyl)amino]-3-(4-methyl-3-pyridinyl)-2-oxo-1,6-naphthyridin-1-yl]methyl]cyclopropyl]methyl]-3-pyridinyl]-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide?

The canonical SMILES for cis-(1S,2S)-N-[1-(cyclopropylmethyl)-3-[4-[[2-[[7-[(2-fluorocyclopropanecarbonyl)amino]-3-(4-methyl-3-pyridinyl)-2-oxo-1,6-naphthyridin-1-yl]methyl]cyclopropyl]methyl]-3-pyridinyl]-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide is Cc1ccncc1-c1cc2cnc(NC(=O)C3CC3F)cc2n(CC2CC2Cc2ccncc2-c2cc3cnc(NC(=O)[C@@H]4C[C@@H]4F)cc3n(CC3CC3)c2=O)c1=O.

What is the InChIKey of cis-(1S,2S)-N-[1-(cyclopropylmethyl)-3-[4-[[2-[[7-[(2-fluorocyclopropanecarbonyl)amino]-3-(4-methyl-3-pyridinyl)-2-oxo-1,6-naphthyridin-1-yl]methyl]cyclopropyl]methyl]-3-pyridinyl]-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide?

The InChIKey is NHJFAFCOVPXCCF-FSUNUMKGSA-N. The full InChI is InChI=1S/C44H40F2N8O4/c1-22-4-6-47-18-33(22)29-10-26-16-49-40(52-42(56)32-13-36(32)46)15-38(26)54(43(29)57)21-28-9-25(28)8-24-5-7-48-19-34(24)30-11-27-17-50-39(51-41(55)31-12-35(31)45)14-37(27)53(44(30)58)20-23-2-3-23/h4-7,10-11,14-19,23,25,28,31-32,35-36H,2-3,8-9,12-13,20-21H2,1H3,(H,49,52,56)(H,50,51,55)/t25?,28?,31-,32?,35+,36?/m1/s1.

What are the key properties of cis-(1S,2S)-N-[1-(cyclopropylmethyl)-3-[4-[[2-[[7-[(2-fluorocyclopropanecarbonyl)amino]-3-(4-methyl-3-pyridinyl)-2-oxo-1,6-naphthyridin-1-yl]methyl]cyclopropyl]methyl]-3-pyridinyl]-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide?

cis-(1S,2S)-N-[1-(cyclopropylmethyl)-3-[4-[[2-[[7-[(2-fluorocyclopropanecarbonyl)amino]-3-(4-methyl-3-pyridinyl)-2-oxo-1,6-naphthyridin-1-yl]methyl]cyclopropyl]methyl]-3-pyridinyl]-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 782.85 g/mol, XLogP of 6.42, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-N-[1-(cyclopropylmethyl)-3-[4-[[2-[[7-[(2-fluorocyclopropanecarbonyl)amino]-3-(4-methyl-3-pyridinyl)-2-oxo-1,6-naphthyridin-1-yl]methyl]cyclopropyl]methyl]-3-pyridinyl]-2-oxo-1,6-naphthyridin-7-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 167188740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).