3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one

C24H29F3N6O2 — CID 156907852

IUPAC3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCC[C@@H](c1ccc(C(F)(F)F)nc1)N1NC(C2CC2)C2C(=O)NC(Cc3ccc(OC)cn3)NC21
InChIInChI=1S/C24H29F3N6O2/c1-3-17(14-6-9-18(29-11-14)24(25,26)27)33-22-20(21(32-33)13-4-5-13)23(34)31-19(30-22)10-15-7-8-16(35-2)12-28-15/h6-9,11-13,17,19-22,30,32H,3-5,10H2,1-2H3,(H,31,34)/t17-,19?,20?,21?,22?/m0/s1
InChIKeyMHNMAHJIPMBNDE-DTJKJAFUSA-N
MW490.53 g/mol
LogP2.78
Rot. Bonds7

About 3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one

3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 156907852) has the molecular formula C24H29F3N6O2 and a molecular weight of 490.53 g/mol. Its IUPAC name is 3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID156907852
Molecular FormulaC24H29F3N6O2
Molecular Weight490.53 g/mol
Exact Mass490.23
IUPAC Name3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESCC[C@@H](c1ccc(C(F)(F)F)nc1)N1NC(C2CC2)C2C(=O)NC(Cc3ccc(OC)cn3)NC21
InChIInChI=1S/C24H29F3N6O2/c1-3-17(14-6-9-18(29-11-14)24(25,26)27)33-22-20(21(32-33)13-4-5-13)23(34)31-19(30-22)10-15-7-8-16(35-2)12-28-15/h6-9,11-13,17,19-22,30,32H,3-5,10H2,1-2H3,(H,31,34)/t17-,19?,20?,21?,22?/m0/s1
InChIKeyMHNMAHJIPMBNDE-DTJKJAFUSA-N
XLogP2.78
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 156907852) is 3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is CC[C@@H](c1ccc(C(F)(F)F)nc1)N1NC(C2CC2)C2C(=O)NC(Cc3ccc(OC)cn3)NC21.
What is the InChIKey of 3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is MHNMAHJIPMBNDE-DTJKJAFUSA-N. The full InChI is InChI=1S/C24H29F3N6O2/c1-3-17(14-6-9-18(29-11-14)24(25,26)27)33-22-20(21(32-33)13-4-5-13)23(34)31-19(30-22)10-15-7-8-16(35-2)12-28-15/h6-9,11-13,17,19-22,30,32H,3-5,10H2,1-2H3,(H,31,34)/t17-,19?,20?,21?,22?/m0/s1.
What are the key properties of 3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one?
3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 490.53 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-6-[(5-methoxy-2-pyridinyl)methyl]-1-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 156907852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).