1-[5-[4-(3-cyclopropylphenyl)-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

C38H38F2N8O3 — CID 177172070

IUPAC1-[5-[4-(3-cyclopropylphenyl)-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1cc(F)cnc1N1CCN(C(=O)c2cc3c(-c4cccc(C5CC5)c4)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1
InChIInChI=1S/C38H38F2N8O3/c1-51-33-19-28(39)22-41-37(33)45-14-16-46(17-15-45)38(50)32-21-31-29(26-5-2-4-25(18-26)24-7-8-24)20-30(35(40)36(31)43-32)27-6-3-11-47(23-27)34(49)9-12-48-13-10-42-44-48/h2,4-6,10,13,18-22,24,43H,3,7-9,11-12,14-17,23H2,1H3
InChIKeyIQJOOLSMZDTMKZ-UHFFFAOYSA-N
MW692.77 g/mol
LogP5.65
Rot. Bonds9

About 1-[5-[4-(3-cyclopropylphenyl)-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

1-[5-[4-(3-cyclopropylphenyl)-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177172070) has the molecular formula C38H38F2N8O3 and a molecular weight of 692.77 g/mol. Its IUPAC name is 1-[5-[4-(3-cyclopropylphenyl)-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[5-[4-(3-cyclopropylphenyl)-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID177172070
Molecular FormulaC38H38F2N8O3
Molecular Weight692.77 g/mol
Exact Mass692.30
IUPAC Name1-[5-[4-(3-cyclopropylphenyl)-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1cc(F)cnc1N1CCN(C(=O)c2cc3c(-c4cccc(C5CC5)c4)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1
InChIInChI=1S/C38H38F2N8O3/c1-51-33-19-28(39)22-41-37(33)45-14-16-46(17-15-45)38(50)32-21-31-29(26-5-2-4-25(18-26)24-7-8-24)20-30(35(40)36(31)43-32)27-6-3-11-47(23-27)34(49)9-12-48-13-10-42-44-48/h2,4-6,10,13,18-22,24,43H,3,7-9,11-12,14-17,23H2,1H3
InChIKeyIQJOOLSMZDTMKZ-UHFFFAOYSA-N
XLogP5.65
TPSA112.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.77
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[5-[4-(3-cyclopropylphenyl)-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one with MolForge

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Related Compounds

1-[4-[(4-fluorophenyl)-phenyl-methylene]-1-piperidyl]-2-[4-methoxy-7-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5279904
1-[4-[(3-fluorophenyl)-phenyl-methylene]-1-piperidyl]-2-[4-methoxy-7-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5279905
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958822
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958823
1-[4-(3-ethoxy-2-pyridyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 49770016
US11618753, Example 843
CID 155252507
US12473304, Example 226
CID 156829431
US12473304, Example 207
CID 156829696
5-amino-2-[4-fluoro-2-[(3-methoxy-2-pyridinyl)amino]phenyl]-6-(5-methyl-1H-indazol-4-yl)pyrimidine-4-carboxamide
CID 177859382
1-(8-fluoro-5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 11678212
5-fluoro-1-[(3-fluorophenyl)methyl]-N-(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)indole-2-carboxamide
CID 57431493
2-[3-[5-[[5-[2-(Dimethylamino)ethoxy]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-ethyl-5-fluorophenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 58043811

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(3-cyclopropylphenyl)-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The IUPAC name of 1-[5-[4-(3-cyclopropylphenyl)-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177172070) is 1-[5-[4-(3-cyclopropylphenyl)-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-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-[4-(3-cyclopropylphenyl)-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[5-[4-(3-cyclopropylphenyl)-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is COc1cc(F)cnc1N1CCN(C(=O)c2cc3c(-c4cccc(C5CC5)c4)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1.
What is the InChIKey of 1-[5-[4-(3-cyclopropylphenyl)-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is IQJOOLSMZDTMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F2N8O3/c1-51-33-19-28(39)22-41-37(33)45-14-16-46(17-15-45)38(50)32-21-31-29(26-5-2-4-25(18-26)24-7-8-24)20-30(35(40)36(31)43-32)27-6-3-11-47(23-27)34(49)9-12-48-13-10-42-44-48/h2,4-6,10,13,18-22,24,43H,3,7-9,11-12,14-17,23H2,1H3.
What are the key properties of 1-[5-[4-(3-cyclopropylphenyl)-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
1-[5-[4-(3-cyclopropylphenyl)-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 692.77 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(3-cyclopropylphenyl)-7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 177172070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).