[1-[5-[5-[2-[1-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonyl]-4,4-difluoropiperidin-2-yl]cyclopropyl]-1H-1,2,4-triazol-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone

C46H40F4N14O2 — CID 166671106

About [1-[5-[5-[2-[1-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonyl]-4,4-difluoropiperidin-2-yl]cyclopropyl]-1H-1,2,4-triazol-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone

[1-[5-[5-[2-[1-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonyl]-4,4-difluoropiperidin-2-yl]cyclopropyl]-1H-1,2,4-triazol-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone (PubChem CID 166671106) has the molecular formula C46H40F4N14O2 and a molecular weight of 896.91 g/mol. Its IUPAC name is [1-[5-[5-[2-[1-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonyl]-4,4-difluoropiperidin-2-yl]cyclopropyl]-1H-1,2,4-triazol-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [1-[5-[5-[2-[1-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonyl]-4,4-difluoropiperidin-2-yl]cyclopropyl]-1H-1,2,4-triazol-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone
• PubChem CID: 166671106
• Molecular Formula: C46H40F4N14O2
• Molecular Weight: 896.91 g/mol
• Exact Mass: 896.34
• IUPAC Name: [1-[5-[5-[2-[1-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonyl]-4,4-difluoropiperidin-2-yl]cyclopropyl]-1H-1,2,4-triazol-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone
• SMILES: O=C(c1cnc2c(ccn2-c2cncc(-c3n[nH]c(C4CC4C4CC(F)(F)CCN4C(=O)c4cnc5c(ccn5-c5ccc(-c6n[nH]c(C7CC7)n6)nc5)c4)n3)c2)c1)N1CCC(F)(F)CC1
• InChI: InChI=1S/C46H40F4N14O2/c47-45(48)7-12-61(13-8-45)43(65)29-15-26-6-11-63(42(26)53-21-29)32-17-28(20-51-23-32)38-55-39(59-58-38)34-18-33(34)36-19-46(49,50)9-14-64(36)44(66)30-16-27-5-10-62(41(27)54-22-30)31-3-4-35(52-24-31)40-56-37(57-60-40)25-1-2-25/h3-6,10-11,15-17,20-25,33-34,36H,1-2,7-9,12-14,18-19H2,(H,55,58,59)(H,56,57,60)
• InChIKey: XZANVWLWCJAINZ-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 185.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.91
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [1-[5-[5-[2-[1-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonyl]-4,4-difluoropiperidin-2-yl]cyclopropyl]-1H-1,2,4-triazol-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone?

The IUPAC name of [1-[5-[5-[2-[1-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonyl]-4,4-difluoropiperidin-2-yl]cyclopropyl]-1H-1,2,4-triazol-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone (CID 166671106) is [1-[5-[5-[2-[1-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonyl]-4,4-difluoropiperidin-2-yl]cyclopropyl]-1H-1,2,4-triazol-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone.

What is the SMILES notation for [1-[5-[5-[2-[1-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonyl]-4,4-difluoropiperidin-2-yl]cyclopropyl]-1H-1,2,4-triazol-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone?

The canonical SMILES for [1-[5-[5-[2-[1-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonyl]-4,4-difluoropiperidin-2-yl]cyclopropyl]-1H-1,2,4-triazol-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone is O=C(c1cnc2c(ccn2-c2cncc(-c3n[nH]c(C4CC4C4CC(F)(F)CCN4C(=O)c4cnc5c(ccn5-c5ccc(-c6n[nH]c(C7CC7)n6)nc5)c4)n3)c2)c1)N1CCC(F)(F)CC1.

What is the InChIKey of [1-[5-[5-[2-[1-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonyl]-4,4-difluoropiperidin-2-yl]cyclopropyl]-1H-1,2,4-triazol-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone?

The InChIKey is XZANVWLWCJAINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40F4N14O2/c47-45(48)7-12-61(13-8-45)43(65)29-15-26-6-11-63(42(26)53-21-29)32-17-28(20-51-23-32)38-55-39(59-58-38)34-18-33(34)36-19-46(49,50)9-14-64(36)44(66)30-16-27-5-10-62(41(27)54-22-30)31-3-4-35(52-24-31)40-56-37(57-60-40)25-1-2-25/h3-6,10-11,15-17,20-25,33-34,36H,1-2,7-9,12-14,18-19H2,(H,55,58,59)(H,56,57,60).

What are the key properties of [1-[5-[5-[2-[1-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonyl]-4,4-difluoropiperidin-2-yl]cyclopropyl]-1H-1,2,4-triazol-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone?

[1-[5-[5-[2-[1-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonyl]-4,4-difluoropiperidin-2-yl]cyclopropyl]-1H-1,2,4-triazol-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone has a molecular weight of 896.91 g/mol, XLogP of 7.52, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-[5-[2-[1-[1-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-3-pyridinyl]pyrrolo[2,3-b]pyridine-5-carbonyl]-4,4-difluoropiperidin-2-yl]cyclopropyl]-1H-1,2,4-triazol-3-yl]-3-pyridinyl]pyrrolo[2,3-b]pyridin-5-yl]-(4,4-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 166671106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).