bis(2-[4-[4-(3,3-difluorocyclobutyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one);bis(2-[4-[2-(6-fluoro-3-pyridinyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one)

C74H72F6N30O8 — CID 161393051

IUPACbis(2-[4-[4-(3,3-difluorocyclobutyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one);bis(2-[4-[2-(6-fluoro-3-pyridinyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one)
SMILESCc1c(C(=O)N2CCC2c2ccc(F)nc2)cnn1-c1nn2cccc2c(=O)[nH]1.Cc1c(C(=O)N2CCC2c2ccc(F)nc2)cnn1-c1nn2cccc2c(=O)[nH]1.Cc1c(C(=O)N2CCN(C3CC(F)(F)C3)CC2)nnn1-c1nn2cccc2c(=O)[nH]1.Cc1c(C(=O)N2CCN(C3CC(F)(F)C3)CC2)nnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/2C19H16FN7O2.2C18H20F2N8O2/c2*1-11-13(18(29)25-8-6-14(25)12-4-5-16(20)21-9-12)10-22-27(11)19-23-17(28)15-3-2-7-26(15)24-19;2*1-11-14(16(30)26-7-5-25(6-8-26)12-9-18(19,20)10-12)22-24-28(11)17-21-15(29)13-3-2-4-27(13)23-17/h2*2-5,7,9-10,14H,6,8H2,1H3,(H,23,24,28);2*2-4,12H,5-10H2,1H3,(H,21,23,29)
InChIKeyVTFYEBIGAXABJJ-UHFFFAOYSA-N
MW1623.58 g/mol
LogP4.21
Rot. Bonds12

About bis(2-[4-[4-(3,3-difluorocyclobutyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one);bis(2-[4-[2-(6-fluoro-3-pyridinyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one)

bis(2-[4-[4-(3,3-difluorocyclobutyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one);bis(2-[4-[2-(6-fluoro-3-pyridinyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one) (PubChem CID 161393051) has the molecular formula C74H72F6N30O8 and a molecular weight of 1623.58 g/mol. Its IUPAC name is bis(2-[4-[4-(3,3-difluorocyclobutyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one);bis(2-[4-[2-(6-fluoro-3-pyridinyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one).

Molecular Properties

Compound Namebis(2-[4-[4-(3,3-difluorocyclobutyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one);bis(2-[4-[2-(6-fluoro-3-pyridinyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one)
PubChem CID161393051
Molecular FormulaC74H72F6N30O8
Molecular Weight1623.58 g/mol
Exact Mass1622.61
IUPAC Namebis(2-[4-[4-(3,3-difluorocyclobutyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one);bis(2-[4-[2-(6-fluoro-3-pyridinyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one)
SMILESCc1c(C(=O)N2CCC2c2ccc(F)nc2)cnn1-c1nn2cccc2c(=O)[nH]1.Cc1c(C(=O)N2CCC2c2ccc(F)nc2)cnn1-c1nn2cccc2c(=O)[nH]1.Cc1c(C(=O)N2CCN(C3CC(F)(F)C3)CC2)nnn1-c1nn2cccc2c(=O)[nH]1.Cc1c(C(=O)N2CCN(C3CC(F)(F)C3)CC2)nnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/2C19H16FN7O2.2C18H20F2N8O2/c2*1-11-13(18(29)25-8-6-14(25)12-4-5-16(20)21-9-12)10-22-27(11)19-23-17(28)15-3-2-7-26(15)24-19;2*1-11-14(16(30)26-7-5-25(6-8-26)12-9-18(19,20)10-12)22-24-28(11)17-21-15(29)13-3-2-4-27(13)23-17/h2*2-5,7,9-10,14H,6,8H2,1H3,(H,23,24,28);2*2-4,12H,5-10H2,1H3,(H,21,23,29)
InChIKeyVTFYEBIGAXABJJ-UHFFFAOYSA-N
XLogP4.21
TPSA411.20 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds12
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001623.58
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze bis(2-[4-[4-(3,3-difluorocyclobutyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one);bis(2-[4-[2-(6-fluoro-3-pyridinyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2-[4-[4-(3,3-difluorocyclobutyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one);bis(2-[4-[2-(6-fluoro-3-pyridinyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one)?
The IUPAC name of bis(2-[4-[4-(3,3-difluorocyclobutyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one);bis(2-[4-[2-(6-fluoro-3-pyridinyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one) (CID 161393051) is bis(2-[4-[4-(3,3-difluorocyclobutyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one);bis(2-[4-[2-(6-fluoro-3-pyridinyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one).
What is the SMILES notation for bis(2-[4-[4-(3,3-difluorocyclobutyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one);bis(2-[4-[2-(6-fluoro-3-pyridinyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one)?
The canonical SMILES for bis(2-[4-[4-(3,3-difluorocyclobutyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one);bis(2-[4-[2-(6-fluoro-3-pyridinyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one) is Cc1c(C(=O)N2CCC2c2ccc(F)nc2)cnn1-c1nn2cccc2c(=O)[nH]1.Cc1c(C(=O)N2CCC2c2ccc(F)nc2)cnn1-c1nn2cccc2c(=O)[nH]1.Cc1c(C(=O)N2CCN(C3CC(F)(F)C3)CC2)nnn1-c1nn2cccc2c(=O)[nH]1.Cc1c(C(=O)N2CCN(C3CC(F)(F)C3)CC2)nnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of bis(2-[4-[4-(3,3-difluorocyclobutyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one);bis(2-[4-[2-(6-fluoro-3-pyridinyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one)?
The InChIKey is VTFYEBIGAXABJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H16FN7O2.2C18H20F2N8O2/c2*1-11-13(18(29)25-8-6-14(25)12-4-5-16(20)21-9-12)10-22-27(11)19-23-17(28)15-3-2-7-26(15)24-19;2*1-11-14(16(30)26-7-5-25(6-8-26)12-9-18(19,20)10-12)22-24-28(11)17-21-15(29)13-3-2-4-27(13)23-17/h2*2-5,7,9-10,14H,6,8H2,1H3,(H,23,24,28);2*2-4,12H,5-10H2,1H3,(H,21,23,29).
What are the key properties of bis(2-[4-[4-(3,3-difluorocyclobutyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one);bis(2-[4-[2-(6-fluoro-3-pyridinyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one)?
bis(2-[4-[4-(3,3-difluorocyclobutyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one);bis(2-[4-[2-(6-fluoro-3-pyridinyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one) has a molecular weight of 1623.58 g/mol, XLogP of 4.21, 12 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[4-[4-(3,3-difluorocyclobutyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one);bis(2-[4-[2-(6-fluoro-3-pyridinyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one) is sourced from PubChem (CID 161393051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).