5-(4-cyclopropylimidazol-1-yl)-N-[4-[2-[3-[6-[5-(4-cyclopropylimidazol-1-yl)-3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)-2-pyridinyl]-2-fluoro-4-methylbenzamide

C52H55FN16O2 — CID 137435765

About 5-(4-cyclopropylimidazol-1-yl)-N-[4-[2-[3-[6-[5-(4-cyclopropylimidazol-1-yl)-3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)-2-pyridinyl]-2-fluoro-4-methylbenzamide

5-(4-cyclopropylimidazol-1-yl)-N-[4-[2-[3-[6-[5-(4-cyclopropylimidazol-1-yl)-3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)-2-pyridinyl]-2-fluoro-4-methylbenzamide (PubChem CID 137435765) has the molecular formula C52H55FN16O2 and a molecular weight of 955.12 g/mol. Its IUPAC name is 5-(4-cyclopropylimidazol-1-yl)-N-[4-[2-[3-[6-[5-(4-cyclopropylimidazol-1-yl)-3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)-2-pyridinyl]-2-fluoro-4-methylbenzamide.

Molecular Properties

• Compound Name: 5-(4-cyclopropylimidazol-1-yl)-N-[4-[2-[3-[6-[5-(4-cyclopropylimidazol-1-yl)-3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)-2-pyridinyl]-2-fluoro-4-methylbenzamide
• PubChem CID: 137435765
• Molecular Formula: C52H55FN16O2
• Molecular Weight: 955.12 g/mol
• Exact Mass: 954.47
• IUPAC Name: 5-(4-cyclopropylimidazol-1-yl)-N-[4-[2-[3-[6-[5-(4-cyclopropylimidazol-1-yl)-3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)-2-pyridinyl]-2-fluoro-4-methylbenzamide
• SMILES: Cc1cc(F)c(C(=O)Nc2cc(CC(C)n3cnnc3-c3cccc(N4Cc5cc(N6CCCCC6)c(-n6cnc(C7CC7)c6)cc5C4=O)n3)cc(C3=NNNN3C(C)C)n2)cc1-n1cnc(C2CC2)c1
• InChI: InChI=1S/C52H55FN16O2/c1-30(2)69-50(61-62-63-69)41-19-33(20-47(57-41)59-51(70)38-23-44(31(3)17-39(38)53)65-25-42(54-27-65)34-11-12-34)18-32(4)68-29-56-60-49(68)40-9-8-10-48(58-40)67-24-36-21-45(64-15-6-5-7-16-64)46(22-37(36)52(67)71)66-26-43(55-28-66)35-13-14-35/h8-10,17,19-23,25-30,32,34-35,62-63H,5-7,11-16,18,24H2,1-4H3,(H,57,59,70)
• InChIKey: HCPXMQFPXQUEKP-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 184.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.12
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-N-[4-[2-[3-[6-[5-(4-cyclopropylimidazol-1-yl)-3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)-2-pyridinyl]-2-fluoro-4-methylbenzamide?

The IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-N-[4-[2-[3-[6-[5-(4-cyclopropylimidazol-1-yl)-3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)-2-pyridinyl]-2-fluoro-4-methylbenzamide (CID 137435765) is 5-(4-cyclopropylimidazol-1-yl)-N-[4-[2-[3-[6-[5-(4-cyclopropylimidazol-1-yl)-3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)-2-pyridinyl]-2-fluoro-4-methylbenzamide.

What is the SMILES notation for 5-(4-cyclopropylimidazol-1-yl)-N-[4-[2-[3-[6-[5-(4-cyclopropylimidazol-1-yl)-3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)-2-pyridinyl]-2-fluoro-4-methylbenzamide?

The canonical SMILES for 5-(4-cyclopropylimidazol-1-yl)-N-[4-[2-[3-[6-[5-(4-cyclopropylimidazol-1-yl)-3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)-2-pyridinyl]-2-fluoro-4-methylbenzamide is Cc1cc(F)c(C(=O)Nc2cc(CC(C)n3cnnc3-c3cccc(N4Cc5cc(N6CCCCC6)c(-n6cnc(C7CC7)c6)cc5C4=O)n3)cc(C3=NNNN3C(C)C)n2)cc1-n1cnc(C2CC2)c1.

What is the InChIKey of 5-(4-cyclopropylimidazol-1-yl)-N-[4-[2-[3-[6-[5-(4-cyclopropylimidazol-1-yl)-3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)-2-pyridinyl]-2-fluoro-4-methylbenzamide?

The InChIKey is HCPXMQFPXQUEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H55FN16O2/c1-30(2)69-50(61-62-63-69)41-19-33(20-47(57-41)59-51(70)38-23-44(31(3)17-39(38)53)65-25-42(54-27-65)34-11-12-34)18-32(4)68-29-56-60-49(68)40-9-8-10-48(58-40)67-24-36-21-45(64-15-6-5-7-16-64)46(22-37(36)52(67)71)66-26-43(55-28-66)35-13-14-35/h8-10,17,19-23,25-30,32,34-35,62-63H,5-7,11-16,18,24H2,1-4H3,(H,57,59,70).

What are the key properties of 5-(4-cyclopropylimidazol-1-yl)-N-[4-[2-[3-[6-[5-(4-cyclopropylimidazol-1-yl)-3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)-2-pyridinyl]-2-fluoro-4-methylbenzamide?

5-(4-cyclopropylimidazol-1-yl)-N-[4-[2-[3-[6-[5-(4-cyclopropylimidazol-1-yl)-3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)-2-pyridinyl]-2-fluoro-4-methylbenzamide has a molecular weight of 955.12 g/mol, XLogP of 7.91, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-cyclopropylimidazol-1-yl)-N-[4-[2-[3-[6-[5-(4-cyclopropylimidazol-1-yl)-3-oxo-6-piperidin-1-yl-1H-isoindol-2-yl]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(1-propan-2-yl-2,3-dihydrotetrazol-5-yl)-2-pyridinyl]-2-fluoro-4-methylbenzamide is sourced from PubChem (CID 137435765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).