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

C31H36FN9O2 — CID 177170161

IUPAC1-[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
SMILESCCn1ncc2c1CN(C(=O)c1cc3c([C@@H]4CCN(C)C4)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]1)C2
InChIInChI=1S/C31H36FN9O2/c1-3-41-27-19-39(18-22(27)15-34-41)31(43)26-14-25-23(21-6-10-37(2)16-21)13-24(29(32)30(25)35-26)20-5-4-9-38(17-20)28(42)7-11-40-12-8-33-36-40/h5,8,12-15,21,35H,3-4,6-7,9-11,16-19H2,1-2H3/t21-/m1/s1
InChIKeyPSPBLHZWLDGXAH-OAQYLSRUSA-N
MW585.69 g/mol
LogP3.40
Rot. Bonds7

About 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

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 (PubChem CID 177170161) has the molecular formula C31H36FN9O2 and a molecular weight of 585.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID177170161
Molecular FormulaC31H36FN9O2
Molecular Weight585.69 g/mol
Exact Mass585.30
IUPAC Name1-[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
SMILESCCn1ncc2c1CN(C(=O)c1cc3c([C@@H]4CCN(C)C4)cc(C4=CCCN(C(=O)CCn5ccnn5)C4)c(F)c3[nH]1)C2
InChIInChI=1S/C31H36FN9O2/c1-3-41-27-19-39(18-22(27)15-34-41)31(43)26-14-25-23(21-6-10-37(2)16-21)13-24(29(32)30(25)35-26)20-5-4-9-38(17-20)28(42)7-11-40-12-8-33-36-40/h5,8,12-15,21,35H,3-4,6-7,9-11,16-19H2,1-2H3/t21-/m1/s1
InChIKeyPSPBLHZWLDGXAH-OAQYLSRUSA-N
XLogP3.40
TPSA108.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.69
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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-[(3S)-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-[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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1ncc2c1CN(C(=O)c1cc3c([C@@H]4CCN(C)C4)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-[(3S)-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 PSPBLHZWLDGXAH-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H36FN9O2/c1-3-41-27-19-39(18-22(27)15-34-41)31(43)26-14-25-23(21-6-10-37(2)16-21)13-24(29(32)30(25)35-26)20-5-4-9-38(17-20)28(42)7-11-40-12-8-33-36-40/h5,8,12-15,21,35H,3-4,6-7,9-11,16-19H2,1-2H3/t21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 585.69 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-[(3S)-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 177170161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).