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

C30H29FN10O2 — CID 177171343

IUPAC1-[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
SMILESCCn1ncc2c1CN(C(=O)c1cc3c(-c4cccnn4)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]1)C2
InChIInChI=1S/C30H29FN10O2/c1-2-41-26-18-39(17-20(26)15-34-41)30(43)25-14-23-22(24-6-3-8-32-36-24)13-21(28(31)29(23)35-25)19-5-4-10-38(16-19)27(42)7-11-40-12-9-33-37-40/h3,5-6,8-9,12-15,35H,2,4,7,10-11,16-18H2,1H3
InChIKeyJMRCZWUQEILGMT-UHFFFAOYSA-N
MW580.63 g/mol
LogP3.43
Rot. Bonds7

About 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

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 (PubChem CID 177171343) has the molecular formula C30H29FN10O2 and a molecular weight of 580.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID177171343
Molecular FormulaC30H29FN10O2
Molecular Weight580.63 g/mol
Exact Mass580.25
IUPAC Name1-[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
SMILESCCn1ncc2c1CN(C(=O)c1cc3c(-c4cccnn4)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]1)C2
InChIInChI=1S/C30H29FN10O2/c1-2-41-26-18-39(17-20(26)15-34-41)30(43)25-14-23-22(24-6-3-8-32-36-24)13-21(28(31)29(23)35-25)19-5-4-10-38(16-19)27(42)7-11-40-12-9-33-37-40/h3,5-6,8-9,12-15,35H,2,4,7,10-11,16-18H2,1H3
InChIKeyJMRCZWUQEILGMT-UHFFFAOYSA-N
XLogP3.43
TPSA130.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.63
LogP ≤ 53.43
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-pyridazin-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-[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
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-[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-[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-[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
(3R)-1-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]pyrrolidine-3-carboxamide
CID 177172192
1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 177171344
1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-[4-(4-methoxy-3-pyridinyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 177170726
1-[5-[2-(7-amino-3,4-dihydro-1H-isoquinoline-2-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 177170044
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-4-(3-fluoro-2-methoxyphenyl)-2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 177171742

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-pyridazin-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-[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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1ncc2c1CN(C(=O)c1cc3c(-c4cccnn4)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-pyridazin-3-yl-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?
The InChIKey is JMRCZWUQEILGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN10O2/c1-2-41-26-18-39(17-20(26)15-34-41)30(43)25-14-23-22(24-6-3-8-32-36-24)13-21(28(31)29(23)35-25)19-5-4-10-38(16-19)27(42)7-11-40-12-9-33-37-40/h3,5-6,8-9,12-15,35H,2,4,7,10-11,16-18H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 580.63 g/mol, XLogP of 3.43, 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-pyridazin-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 177171343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).