bis(2-[4-(6-cyclopropyl-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one);2-[4-[4-(3,3-difluorocyclobutyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;bis(2-[4-[4-(2,2-difluorocyclobutyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one)

C93H103F6N37O10 — CID 159770641

About bis(2-[4-(6-cyclopropyl-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one);2-[4-[4-(3,3-difluorocyclobutyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;bis(2-[4-[4-(2,2-difluorocyclobutyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one)

bis(2-[4-(6-cyclopropyl-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one);2-[4-[4-(3,3-difluorocyclobutyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;bis(2-[4-[4-(2,2-difluorocyclobutyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one) (PubChem CID 159770641) has the molecular formula C93H103F6N37O10 and a molecular weight of 2013.08 g/mol. Its IUPAC name is bis(2-[4-(6-cyclopropyl-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one);2-[4-[4-(3,3-difluorocyclobutyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;bis(2-[4-[4-(2,2-difluorocyclobutyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one).

Molecular Properties

• Compound Name: bis(2-[4-(6-cyclopropyl-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one);2-[4-[4-(3,3-difluorocyclobutyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;bis(2-[4-[4-(2,2-difluorocyclobutyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one)
• PubChem CID: 159770641
• Molecular Formula: C93H103F6N37O10
• Molecular Weight: 2013.08 g/mol
• Exact Mass: 2011.86
• IUPAC Name: bis(2-[4-(6-cyclopropyl-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one);2-[4-[4-(3,3-difluorocyclobutyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;bis(2-[4-[4-(2,2-difluorocyclobutyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one)
• SMILES: Cc1c(C(=O)N2CC3CC(C2)N3C2CC2)cnn1-c1nn2cccc2c(=O)[nH]1.Cc1c(C(=O)N2CC3CC(C2)N3C2CC2)cnn1-c1nn2cccc2c(=O)[nH]1.Cc1c(C(=O)N2CCN(C3CC(F)(F)C3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.Cc1c(C(=O)N2CCN(C3CCC3(F)F)CC2)nnn1-c1nn2cccc2c(=O)[nH]1.Cc1c(C(=O)N2CCN(C3CCC3(F)F)CC2)nnn1-c1nn2cccc2c(=O)[nH]1
• InChI: InChI=1S/C19H21F2N7O2.2C19H21N7O2.2C18H20F2N8O2/c1-12-14(11-22-28(12)18-23-16(29)15-3-2-4-27(15)24-18)17(30)26-7-5-25(6-8-26)13-9-19(20,21)10-13;2*1-11-15(18(28)23-9-13-7-14(10-23)25(13)12-4-5-12)8-20-26(11)19-21-17(27)16-3-2-6-24(16)22-19;2*1-11-14(16(30)26-9-7-25(8-10-26)13-4-5-18(13,19)20)22-24-28(11)17-21-15(29)12-3-2-6-27(12)23-17/h2-4,11,13H,5-10H2,1H3,(H,23,24,29);2*2-3,6,8,12-14H,4-5,7,9-10H2,1H3,(H,21,22,27);2*2-3,6,13H,4-5,7-10H2,1H3,(H,21,23,29)
• InChIKey: NGBJXNIVEMIPKJ-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 483.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 37
• Rotatable Bonds: 15
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2013.08
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of bis(2-[4-(6-cyclopropyl-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one);2-[4-[4-(3,3-difluorocyclobutyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;bis(2-[4-[4-(2,2-difluorocyclobutyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one)?

The IUPAC name of bis(2-[4-(6-cyclopropyl-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one);2-[4-[4-(3,3-difluorocyclobutyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;bis(2-[4-[4-(2,2-difluorocyclobutyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one) (CID 159770641) is bis(2-[4-(6-cyclopropyl-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one);2-[4-[4-(3,3-difluorocyclobutyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;bis(2-[4-[4-(2,2-difluorocyclobutyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one).

What is the SMILES notation for bis(2-[4-(6-cyclopropyl-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one);2-[4-[4-(3,3-difluorocyclobutyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;bis(2-[4-[4-(2,2-difluorocyclobutyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one)?

The canonical SMILES for bis(2-[4-(6-cyclopropyl-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one);2-[4-[4-(3,3-difluorocyclobutyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;bis(2-[4-[4-(2,2-difluorocyclobutyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one) is Cc1c(C(=O)N2CC3CC(C2)N3C2CC2)cnn1-c1nn2cccc2c(=O)[nH]1.Cc1c(C(=O)N2CC3CC(C2)N3C2CC2)cnn1-c1nn2cccc2c(=O)[nH]1.Cc1c(C(=O)N2CCN(C3CC(F)(F)C3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1.Cc1c(C(=O)N2CCN(C3CCC3(F)F)CC2)nnn1-c1nn2cccc2c(=O)[nH]1.Cc1c(C(=O)N2CCN(C3CCC3(F)F)CC2)nnn1-c1nn2cccc2c(=O)[nH]1.

What is the InChIKey of bis(2-[4-(6-cyclopropyl-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one);2-[4-[4-(3,3-difluorocyclobutyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;bis(2-[4-[4-(2,2-difluorocyclobutyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one)?

The InChIKey is NGBJXNIVEMIPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N7O2.2C19H21N7O2.2C18H20F2N8O2/c1-12-14(11-22-28(12)18-23-16(29)15-3-2-4-27(15)24-18)17(30)26-7-5-25(6-8-26)13-9-19(20,21)10-13;2*1-11-15(18(28)23-9-13-7-14(10-23)25(13)12-4-5-12)8-20-26(11)19-21-17(27)16-3-2-6-24(16)22-19;2*1-11-14(16(30)26-9-7-25(8-10-26)13-4-5-18(13,19)20)22-24-28(11)17-21-15(29)12-3-2-6-27(12)23-17/h2-4,11,13H,5-10H2,1H3,(H,23,24,29);2*2-3,6,8,12-14H,4-5,7,9-10H2,1H3,(H,21,22,27);2*2-3,6,13H,4-5,7-10H2,1H3,(H,21,23,29).

What are the key properties of bis(2-[4-(6-cyclopropyl-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one);2-[4-[4-(3,3-difluorocyclobutyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;bis(2-[4-[4-(2,2-difluorocyclobutyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one)?

bis(2-[4-(6-cyclopropyl-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one);2-[4-[4-(3,3-difluorocyclobutyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;bis(2-[4-[4-(2,2-difluorocyclobutyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one) has a molecular weight of 2013.08 g/mol, XLogP of 3.16, 15 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[4-(6-cyclopropyl-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one);2-[4-[4-(3,3-difluorocyclobutyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;bis(2-[4-[4-(2,2-difluorocyclobutyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one) is sourced from PubChem (CID 159770641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).