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

C35H42FN9O3 — CID 177170652

IUPAC1-[5-[7-fluoro-2-[4-(3-methoxy-5-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-[(3R)-1-methylpyrrolidin-3-yl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1cc(C)cnc1N1CCN(C(=O)c2cc3c([C@H]4CCN(C)C4)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1
InChIInChI=1S/C35H42FN9O3/c1-23-17-30(48-3)34(37-20-23)42-13-15-43(16-14-42)35(47)29-19-28-26(25-6-10-41(2)21-25)18-27(32(36)33(28)39-29)24-5-4-9-44(22-24)31(46)7-11-45-12-8-38-40-45/h5,8,12,17-20,25,39H,4,6-7,9-11,13-16,21-22H2,1-3H3/t25-/m0/s1
InChIKeyRRUONXUFNOUELZ-VWLOTQADSA-N
MW655.78 g/mol
LogP3.70
Rot. Bonds8

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

1-[5-[7-fluoro-2-[4-(3-methoxy-5-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-[(3R)-1-methylpyrrolidin-3-yl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177170652) has the molecular formula C35H42FN9O3 and a molecular weight of 655.78 g/mol. Its IUPAC name is 1-[5-[7-fluoro-2-[4-(3-methoxy-5-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-[(3R)-1-methylpyrrolidin-3-yl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[5-[7-fluoro-2-[4-(3-methoxy-5-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-[(3R)-1-methylpyrrolidin-3-yl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID177170652
Molecular FormulaC35H42FN9O3
Molecular Weight655.78 g/mol
Exact Mass655.34
IUPAC Name1-[5-[7-fluoro-2-[4-(3-methoxy-5-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-[(3R)-1-methylpyrrolidin-3-yl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1cc(C)cnc1N1CCN(C(=O)c2cc3c([C@H]4CCN(C)C4)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1
InChIInChI=1S/C35H42FN9O3/c1-23-17-30(48-3)34(37-20-23)42-13-15-43(16-14-42)35(47)29-19-28-26(25-6-10-41(2)21-25)18-27(32(36)33(28)39-29)24-5-4-9-44(22-24)31(46)7-11-45-12-8-38-40-45/h5,8,12,17-20,25,39H,4,6-7,9-11,13-16,21-22H2,1-3H3/t25-/m0/s1
InChIKeyRRUONXUFNOUELZ-VWLOTQADSA-N
XLogP3.70
TPSA115.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.78
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[5-[7-fluoro-2-[4-(3-methoxy-5-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-[(3R)-1-methylpyrrolidin-3-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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Related Compounds

1-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[5-(2-pyridyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethane-1,2-dione
CID 44555543
US11098041, Example 19
CID 121249780
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-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(1-methylpyrazol-4-yl)-phenyl-methylene]-1-piperidyl]ethane-1,2-dione
CID 5279949
1-[4-[(1-benzylpyrazol-4-yl)-phenyl-methylene]-1-piperidyl]-2-[4-methoxy-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5279951
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
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
1-(8-fluoro-5-phenyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)-2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 11699595

Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-fluoro-2-[4-(3-methoxy-5-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-[(3R)-1-methylpyrrolidin-3-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-[7-fluoro-2-[4-(3-methoxy-5-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-[(3R)-1-methylpyrrolidin-3-yl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177170652) is 1-[5-[7-fluoro-2-[4-(3-methoxy-5-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-[(3R)-1-methylpyrrolidin-3-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-[7-fluoro-2-[4-(3-methoxy-5-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-[(3R)-1-methylpyrrolidin-3-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-[7-fluoro-2-[4-(3-methoxy-5-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-[(3R)-1-methylpyrrolidin-3-yl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is COc1cc(C)cnc1N1CCN(C(=O)c2cc3c([C@H]4CCN(C)C4)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]2)CC1.
What is the InChIKey of 1-[5-[7-fluoro-2-[4-(3-methoxy-5-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-[(3R)-1-methylpyrrolidin-3-yl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is RRUONXUFNOUELZ-VWLOTQADSA-N. The full InChI is InChI=1S/C35H42FN9O3/c1-23-17-30(48-3)34(37-20-23)42-13-15-43(16-14-42)35(47)29-19-28-26(25-6-10-41(2)21-25)18-27(32(36)33(28)39-29)24-5-4-9-44(22-24)31(46)7-11-45-12-8-38-40-45/h5,8,12,17-20,25,39H,4,6-7,9-11,13-16,21-22H2,1-3H3/t25-/m0/s1.
What are the key properties of 1-[5-[7-fluoro-2-[4-(3-methoxy-5-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-[(3R)-1-methylpyrrolidin-3-yl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
1-[5-[7-fluoro-2-[4-(3-methoxy-5-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-[(3R)-1-methylpyrrolidin-3-yl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 655.78 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-fluoro-2-[4-(3-methoxy-5-methyl-2-pyridinyl)piperazine-1-carbonyl]-4-[(3R)-1-methylpyrrolidin-3-yl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 177170652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).