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

C30H31FN10O2 — CID 177171053

IUPAC1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(1-methylimidazol-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCCn1ncc2c1CN(C(=O)c1cc3c(-c4nccn4C)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]1)C2
InChIInChI=1S/C30H31FN10O2/c1-3-41-25-18-39(17-20(25)15-34-41)30(43)24-14-22-23(29-32-7-11-37(29)2)13-21(27(31)28(22)35-24)19-5-4-9-38(16-19)26(42)6-10-40-12-8-33-36-40/h5,7-8,11-15,35H,3-4,6,9-10,16-18H2,1-2H3
InChIKeyWVVBPMNEPVANAS-UHFFFAOYSA-N
MW582.64 g/mol
LogP3.38
Rot. Bonds7

About 1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(1-methylimidazol-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-(1-methylimidazol-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177171053) has the molecular formula C30H31FN10O2 and a molecular weight of 582.64 g/mol. Its IUPAC name is 1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(1-methylimidazol-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-(1-methylimidazol-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
PubChem CID177171053
Molecular FormulaC30H31FN10O2
Molecular Weight582.64 g/mol
Exact Mass582.26
IUPAC Name1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(1-methylimidazol-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
SMILESCCn1ncc2c1CN(C(=O)c1cc3c(-c4nccn4C)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]1)C2
InChIInChI=1S/C30H31FN10O2/c1-3-41-25-18-39(17-20(25)15-34-41)30(43)24-14-22-23(29-32-7-11-37(29)2)13-21(27(31)28(22)35-24)19-5-4-9-38(16-19)26(42)6-10-40-12-8-33-36-40/h5,7-8,11-15,35H,3-4,6,9-10,16-18H2,1-2H3
InChIKeyWVVBPMNEPVANAS-UHFFFAOYSA-N
XLogP3.38
TPSA122.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.64
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(1-methylimidazol-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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Related Compounds

1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-pyridazin-3-yl-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 177171343
1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-[(3S)-1-methylpyrrolidin-3-yl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 177170161
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
1-[5-[4-(4-ethyl-6-methyl-3-pyridinyl)-7-fluoro-2-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 177170134
1-[5-[7-fluoro-2-[4-[(2S)-2-hydroxybutyl]piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 177170863
1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-propyl-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 177170178
1-[5-[2-(4-tert-butylpiperazine-1-carbonyl)-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 177169963
1-[5-[2-[4-(ethylamino)piperidine-1-carbonyl]-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 177171860
1-[5-[7-fluoro-2-[4-(3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(5-methoxyquinolin-6-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 177171105
1-[5-[7-fluoro-2-[4-(5-fluoro-3-methoxy-2-pyridinyl)piperazine-1-carbonyl]-4-(3-methylphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 177171600
1-[5-[4-(1-cyclopropylpyrazol-4-yl)-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 177170837
7-fluoro-4-(3-methoxy-5-methyl-4-pyridinyl)-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
CID 177171937

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-(1-methylimidazol-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-(1-methylimidazol-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177171053) is 1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(1-methylimidazol-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-(1-methylimidazol-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-(1-methylimidazol-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(-c4nccn4C)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-(1-methylimidazol-2-yl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is WVVBPMNEPVANAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN10O2/c1-3-41-25-18-39(17-20(25)15-34-41)30(43)24-14-22-23(29-32-7-11-37(29)2)13-21(27(31)28(22)35-24)19-5-4-9-38(16-19)26(42)6-10-40-12-8-33-36-40/h5,7-8,11-15,35H,3-4,6,9-10,16-18H2,1-2H3.
What are the key properties of 1-[5-[2-(1-ethyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-7-fluoro-4-(1-methylimidazol-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-(1-methylimidazol-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 582.64 g/mol, XLogP of 3.38, 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-(1-methylimidazol-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 177171053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).