1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

C32H38BFN8O4 — CID 176811738

IUPAC1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCCn1ncc2c1CN(C(=O)c1cc3c(B4OC(C)(C)C(C)(C)O4)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]1)C2
InChIInChI=1S/C32H38BFN8O4/c1-6-42-26-19-40(18-21(26)16-36-42)30(44)25-15-23-24(33-45-31(2,3)32(4,5)46-33)14-22(28(34)29(23)37-25)20-8-7-11-39(17-20)27(43)9-12-41-13-10-35-38-41/h8,10,13-16,37H,6-7,9,11-12,17-19H2,1-5H3
InChIKeyUFTXCBSSRCMBIC-UHFFFAOYSA-N
MW628.52 g/mol
LogP3.28
Rot. Bonds7

About 1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 176811738) has the molecular formula C32H38BFN8O4 and a molecular weight of 628.52 g/mol. Its IUPAC name is 1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID176811738
Molecular FormulaC32H38BFN8O4
Molecular Weight628.52 g/mol
Exact Mass628.31
IUPAC Name1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCCn1ncc2c1CN(C(=O)c1cc3c(B4OC(C)(C)C(C)(C)O4)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]1)C2
InChIInChI=1S/C32H38BFN8O4/c1-6-42-26-19-40(18-21(26)16-36-42)30(44)25-15-23-24(33-45-31(2,3)32(4,5)46-33)14-22(28(34)29(23)37-25)20-8-7-11-39(17-20)27(43)9-12-41-13-10-35-38-41/h8,10,13-16,37H,6-7,9,11-12,17-19H2,1-5H3
InChIKeyUFTXCBSSRCMBIC-UHFFFAOYSA-N
XLogP3.28
TPSA123.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.52
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The IUPAC name of 1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 176811738) is 1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is CCn1ncc2c1CN(C(=O)c1cc3c(B4OC(C)(C)C(C)(C)O4)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]1)C2.
What is the InChIKey of 1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is UFTXCBSSRCMBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38BFN8O4/c1-6-42-26-19-40(18-21(26)16-36-42)30(44)25-15-23-24(33-45-31(2,3)32(4,5)46-33)14-22(28(34)29(23)37-25)20-8-7-11-39(17-20)27(43)9-12-41-13-10-35-38-41/h8,10,13-16,37H,6-7,9,11-12,17-19H2,1-5H3.
What are the key properties of 1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 628.52 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 176811738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).