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

C31H30FN9O3 — CID 177171610

IUPAC1-[5-[7-fluoro-4-(3-methoxy-4-pyridinyl)-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1cnccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3Cc4cnn(C)c4C3)cc12
InChIInChI=1S/C31H30FN9O3/c1-38-26-18-40(17-20(26)14-35-38)31(43)25-13-24-23(21-5-7-33-15-27(21)44-2)12-22(29(32)30(24)36-25)19-4-3-9-39(16-19)28(42)6-10-41-11-8-34-37-41/h4-5,7-8,11-15,36H,3,6,9-10,16-18H2,1-2H3
InChIKeyNYJPUQWXFYSVIC-UHFFFAOYSA-N
MW595.64 g/mol
LogP3.56
Rot. Bonds7

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

1-[5-[7-fluoro-4-(3-methoxy-4-pyridinyl)-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177171610) has the molecular formula C31H30FN9O3 and a molecular weight of 595.64 g/mol. Its IUPAC name is 1-[5-[7-fluoro-4-(3-methoxy-4-pyridinyl)-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-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-4-(3-methoxy-4-pyridinyl)-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID177171610
Molecular FormulaC31H30FN9O3
Molecular Weight595.64 g/mol
Exact Mass595.25
IUPAC Name1-[5-[7-fluoro-4-(3-methoxy-4-pyridinyl)-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCOc1cnccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3Cc4cnn(C)c4C3)cc12
InChIInChI=1S/C31H30FN9O3/c1-38-26-18-40(17-20(26)14-35-38)31(43)25-13-24-23(21-5-7-33-15-27(21)44-2)12-22(29(32)30(24)36-25)19-4-3-9-39(16-19)28(42)6-10-41-11-8-34-37-41/h4-5,7-8,11-15,36H,3,6,9-10,16-18H2,1-2H3
InChIKeyNYJPUQWXFYSVIC-UHFFFAOYSA-N
XLogP3.56
TPSA127.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.64
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[5-[7-fluoro-4-(3-methoxy-4-pyridinyl)-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-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

N-[1-[2-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]pyrazol-4-yl]-5-(3-methylphenyl)-1,3-oxazole-4-carboxamide
CID 60161576
5-(3,4-dimethylphenyl)-N-[1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
CID 60163293
US12473304, Example 215
CID 156828859
US12473304, Example 223
CID 156829147
US12473304, Example 30
CID 156829254
US12473304, Example 225
CID 156829514
US12473304, Example 239
CID 156829532
US12473304, Example 222
CID 156829574
US12473304, Example 218
CID 156829866
US12473304, Example 219
CID 156829885
US12473304, Example 29
CID 178185586
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1-methylpyrazol-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5280146

Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-fluoro-4-(3-methoxy-4-pyridinyl)-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-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-[7-fluoro-4-(3-methoxy-4-pyridinyl)-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177171610) is 1-[5-[7-fluoro-4-(3-methoxy-4-pyridinyl)-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-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-[7-fluoro-4-(3-methoxy-4-pyridinyl)-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-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-[7-fluoro-4-(3-methoxy-4-pyridinyl)-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is COc1cnccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3Cc4cnn(C)c4C3)cc12.
What is the InChIKey of 1-[5-[7-fluoro-4-(3-methoxy-4-pyridinyl)-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is NYJPUQWXFYSVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN9O3/c1-38-26-18-40(17-20(26)14-35-38)31(43)25-13-24-23(21-5-7-33-15-27(21)44-2)12-22(29(32)30(24)36-25)19-4-3-9-39(16-19)28(42)6-10-41-11-8-34-37-41/h4-5,7-8,11-15,36H,3,6,9-10,16-18H2,1-2H3.
What are the key properties of 1-[5-[7-fluoro-4-(3-methoxy-4-pyridinyl)-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
1-[5-[7-fluoro-4-(3-methoxy-4-pyridinyl)-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 595.64 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-fluoro-4-(3-methoxy-4-pyridinyl)-2-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 177171610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).