(2R,5R,7R)-14-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-7-fluoro-1-[(1S,2S)-2-methoxycyclopropyl]benzimidazol-2-yl]-11,11-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one

C36H42F3N7O3 — CID 171462654

About (2R,5R,7R)-14-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-7-fluoro-1-[(1S,2S)-2-methoxycyclopropyl]benzimidazol-2-yl]-11,11-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one

(2R,5R,7R)-14-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-7-fluoro-1-[(1S,2S)-2-methoxycyclopropyl]benzimidazol-2-yl]-11,11-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one (PubChem CID 171462654) has the molecular formula C36H42F3N7O3 and a molecular weight of 677.77 g/mol. Its IUPAC name is (2R,5R,7R)-14-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-7-fluoro-1-[(1S,2S)-2-methoxycyclopropyl]benzimidazol-2-yl]-11,11-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one.

Molecular Properties

• Compound Name: (2R,5R,7R)-14-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-7-fluoro-1-[(1S,2S)-2-methoxycyclopropyl]benzimidazol-2-yl]-11,11-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
• PubChem CID: 171462654
• Molecular Formula: C36H42F3N7O3
• Molecular Weight: 677.77 g/mol
• Exact Mass: 677.33
• IUPAC Name: (2R,5R,7R)-14-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-7-fluoro-1-[(1S,2S)-2-methoxycyclopropyl]benzimidazol-2-yl]-11,11-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
• SMILES: CO[C@H]1C[C@@H]1n1c(-c2cc3ccc4nc3n2CC(F)(F)CCC[C@@H]2C[C@H]2C(=O)N[C@@H]4C)nc2cc(C(=O)N3CCC[C@@H](N)[C@H]3C)cc(F)c21
• InChI: InChI=1S/C36H42F3N7O3/c1-18-26-9-8-21-15-29(45(32(21)42-26)17-36(38,39)10-4-6-20-12-23(20)34(47)41-18)33-43-27-14-22(35(48)44-11-5-7-25(40)19(44)2)13-24(37)31(27)46(33)28-16-30(28)49-3/h8-9,13-15,18-20,23,25,28,30H,4-7,10-12,16-17,40H2,1-3H3,(H,41,47)/t18-,19-,20-,23-,25-,28+,30+/m1/s1
• InChIKey: FBLCOQWLGZTFAA-FVQNGXPZSA-N
• XLogP: 5.74
• TPSA: 120.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.77
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R,5R,7R)-14-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-7-fluoro-1-[(1S,2S)-2-methoxycyclopropyl]benzimidazol-2-yl]-11,11-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one?

The IUPAC name of (2R,5R,7R)-14-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-7-fluoro-1-[(1S,2S)-2-methoxycyclopropyl]benzimidazol-2-yl]-11,11-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one (CID 171462654) is (2R,5R,7R)-14-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-7-fluoro-1-[(1S,2S)-2-methoxycyclopropyl]benzimidazol-2-yl]-11,11-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one.

What is the SMILES notation for (2R,5R,7R)-14-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-7-fluoro-1-[(1S,2S)-2-methoxycyclopropyl]benzimidazol-2-yl]-11,11-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one?

The canonical SMILES for (2R,5R,7R)-14-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-7-fluoro-1-[(1S,2S)-2-methoxycyclopropyl]benzimidazol-2-yl]-11,11-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one is CO[C@H]1C[C@@H]1n1c(-c2cc3ccc4nc3n2CC(F)(F)CCC[C@@H]2C[C@H]2C(=O)N[C@@H]4C)nc2cc(C(=O)N3CCC[C@@H](N)[C@H]3C)cc(F)c21.

What is the InChIKey of (2R,5R,7R)-14-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-7-fluoro-1-[(1S,2S)-2-methoxycyclopropyl]benzimidazol-2-yl]-11,11-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one?

The InChIKey is FBLCOQWLGZTFAA-FVQNGXPZSA-N. The full InChI is InChI=1S/C36H42F3N7O3/c1-18-26-9-8-21-15-29(45(32(21)42-26)17-36(38,39)10-4-6-20-12-23(20)34(47)41-18)33-43-27-14-22(35(48)44-11-5-7-25(40)19(44)2)13-24(37)31(27)46(33)28-16-30(28)49-3/h8-9,13-15,18-20,23,25,28,30H,4-7,10-12,16-17,40H2,1-3H3,(H,41,47)/t18-,19-,20-,23-,25-,28+,30+/m1/s1.

What are the key properties of (2R,5R,7R)-14-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-7-fluoro-1-[(1S,2S)-2-methoxycyclopropyl]benzimidazol-2-yl]-11,11-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one?

(2R,5R,7R)-14-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-7-fluoro-1-[(1S,2S)-2-methoxycyclopropyl]benzimidazol-2-yl]-11,11-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one has a molecular weight of 677.77 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R,7R)-14-[5-[(2R,3R)-3-amino-2-methylpiperidine-1-carbonyl]-7-fluoro-1-[(1S,2S)-2-methoxycyclopropyl]benzimidazol-2-yl]-11,11-difluoro-2-methyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one is sourced from PubChem (CID 171462654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).