1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

C32H38BF2N5O5 — CID 176811178

IUPAC1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCOc1cc(F)cnc1N1CCN(C(=O)c2cc3c(B4OC(C)(C)C(C)(C)O4)cc(C4=CCCN(C(C)=O)C4)c(F)c3[nH]2)CC1
InChIInChI=1S/C32H38BF2N5O5/c1-19(41)40-9-7-8-20(18-40)22-15-24(33-44-31(2,3)32(4,5)45-33)23-16-25(37-28(23)27(22)35)30(42)39-12-10-38(11-13-39)29-26(43-6)14-21(34)17-36-29/h8,14-17,37H,7,9-13,18H2,1-6H3
InChIKeyPHYFGYHDQNWHQG-UHFFFAOYSA-N
MW621.49 g/mol
LogP3.75
Rot. Bonds5

About 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 176811178) has the molecular formula C32H38BF2N5O5 and a molecular weight of 621.49 g/mol. Its IUPAC name is 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID176811178
Molecular FormulaC32H38BF2N5O5
Molecular Weight621.49 g/mol
Exact Mass621.29
IUPAC Name1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCOc1cc(F)cnc1N1CCN(C(=O)c2cc3c(B4OC(C)(C)C(C)(C)O4)cc(C4=CCCN(C(C)=O)C4)c(F)c3[nH]2)CC1
InChIInChI=1S/C32H38BF2N5O5/c1-19(41)40-9-7-8-20(18-40)22-15-24(33-44-31(2,3)32(4,5)45-33)23-16-25(37-28(23)27(22)35)30(42)39-12-10-38(11-13-39)29-26(43-6)14-21(34)17-36-29/h8,14-17,37H,7,9-13,18H2,1-6H3
InChIKeyPHYFGYHDQNWHQG-UHFFFAOYSA-N
XLogP3.75
TPSA100.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1H-indol-2-yl-[4-(3-isopropoxy-2-pyridyl)piperazin-1-yl]methanone
CID 468307
N-[2-[4-(3-isopropoxy-2-pyridyl)piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
CID 468308
[4-[(3-ethoxy-2-pyridyl)-methyl-amino]-1-piperidyl]-(1H-indol-2-yl)methanone
CID 468316
1H-indol-2-yl-[4-[(3-isopropoxy-2-pyridyl)-methyl-amino]-1-piperidyl]methanone
CID 468317
4-Piperidinamine,n-(3-ethoxy-2-pyridinyl)-n-methyl-1-[[5-[(methylsulfonyl)amino]-1h-indol-2-yl]carbonyl]-
CID 468318
[4-(3-ethoxy-2-pyridyl)piperazin-1-yl]-(1H-indol-2-yl)methanone
CID 468309
N-[2-[4-(3-ethoxy-2-pyridyl)piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
CID 468310
N-[2-[4-(3-tert-butoxy-2-pyridyl)piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
CID 468313
4-Piperidinamine,n-methyl-n-[3-(1-methylethoxy)-2-pyridinyl]-1-[[5-[(methylsulfonyl)amino]-1h-indol-2-yl]carbonyl]-
CID 468319
[5-[1-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]propan-2-ylamino]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 57398985
Methanone, 1H-indol-2-yl[4-[2-[[(4-methoxyphenyl)methyl]-2-pyridinylamino]ethyl]-1-piperazinyl]-
CID 57402471
1H-indol-2-yl-[4-[2-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]ethyl]piperazin-1-yl]methanone
CID 57402472

Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 176811178) is 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is COc1cc(F)cnc1N1CCN(C(=O)c2cc3c(B4OC(C)(C)C(C)(C)O4)cc(C4=CCCN(C(C)=O)C4)c(F)c3[nH]2)CC1.
What is the InChIKey of 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is PHYFGYHDQNWHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38BF2N5O5/c1-19(41)40-9-7-8-20(18-40)22-15-24(33-44-31(2,3)32(4,5)45-33)23-16-25(37-28(23)27(22)35)30(42)39-12-10-38(11-13-39)29-26(43-6)14-21(34)17-36-29/h8,14-17,37H,7,9-13,18H2,1-6H3.
What are the key properties of 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 621.49 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 176811178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).