(1R,11R)-5-[6-(1-amino-3,3-difluorocyclobutyl)-5-fluoro-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one

C30H26F3N5O — CID 178039469

About (1R,11R)-5-[6-(1-amino-3,3-difluorocyclobutyl)-5-fluoro-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one

(1R,11R)-5-[6-(1-amino-3,3-difluorocyclobutyl)-5-fluoro-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one (PubChem CID 178039469) has the molecular formula C30H26F3N5O and a molecular weight of 529.57 g/mol. Its IUPAC name is (1R,11R)-5-[6-(1-amino-3,3-difluorocyclobutyl)-5-fluoro-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one.

Molecular Properties

• Compound Name: (1R,11R)-5-[6-(1-amino-3,3-difluorocyclobutyl)-5-fluoro-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
• PubChem CID: 178039469
• Molecular Formula: C30H26F3N5O
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.21
• IUPAC Name: (1R,11R)-5-[6-(1-amino-3,3-difluorocyclobutyl)-5-fluoro-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
• SMILES: CN1C(=O)c2cccc(C3CC3)c2[C@H]2C[C@@H]1c1nc3ccc(-c4cnc(C5(N)CC(F)(F)C5)c(F)c4)cc3n12
• InChI: InChI=1S/C30H26F3N5O/c1-37-24-11-23(25-18(15-5-6-15)3-2-4-19(25)28(37)39)38-22-10-16(7-8-21(22)36-27(24)38)17-9-20(31)26(35-12-17)29(34)13-30(32,33)14-29/h2-4,7-10,12,15,23-24H,5-6,11,13-14,34H2,1H3/t23-,24-/m1/s1
• InChIKey: CXTPBIACBHGMIQ-DNQXCXABSA-N
• XLogP: 5.82
• TPSA: 77.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,11R)-5-[6-(1-amino-3,3-difluorocyclobutyl)-5-fluoro-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one?

The IUPAC name of (1R,11R)-5-[6-(1-amino-3,3-difluorocyclobutyl)-5-fluoro-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one (CID 178039469) is (1R,11R)-5-[6-(1-amino-3,3-difluorocyclobutyl)-5-fluoro-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one.

What is the SMILES notation for (1R,11R)-5-[6-(1-amino-3,3-difluorocyclobutyl)-5-fluoro-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one?

The canonical SMILES for (1R,11R)-5-[6-(1-amino-3,3-difluorocyclobutyl)-5-fluoro-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one is CN1C(=O)c2cccc(C3CC3)c2[C@H]2C[C@@H]1c1nc3ccc(-c4cnc(C5(N)CC(F)(F)C5)c(F)c4)cc3n12.

What is the InChIKey of (1R,11R)-5-[6-(1-amino-3,3-difluorocyclobutyl)-5-fluoro-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one?

The InChIKey is CXTPBIACBHGMIQ-DNQXCXABSA-N. The full InChI is InChI=1S/C30H26F3N5O/c1-37-24-11-23(25-18(15-5-6-15)3-2-4-19(25)28(37)39)38-22-10-16(7-8-21(22)36-27(24)38)17-9-20(31)26(35-12-17)29(34)13-30(32,33)14-29/h2-4,7-10,12,15,23-24H,5-6,11,13-14,34H2,1H3/t23-,24-/m1/s1.

What are the key properties of (1R,11R)-5-[6-(1-amino-3,3-difluorocyclobutyl)-5-fluoro-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one?

(1R,11R)-5-[6-(1-amino-3,3-difluorocyclobutyl)-5-fluoro-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one has a molecular weight of 529.57 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11R)-5-[6-(1-amino-3,3-difluorocyclobutyl)-5-fluoro-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one is sourced from PubChem (CID 178039469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).