1-[1-[3-[3-[3-[(3-methylbutylamino)methyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one

C32H47F3N6O3S — CID 25007730

IUPAC1-[1-[3-[3-[3-[(3-methylbutylamino)methyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one
SMILESCC(C)CCNCc1cc(-c2nn(CCCN3CCC(N4CCCC4=O)CC3)c3c2CN(S(C)(=O)=O)CC3)ccc1C(F)(F)F
InChIInChI=1S/C32H47F3N6O3S/c1-23(2)9-13-36-21-25-20-24(7-8-28(25)32(33,34)35)31-27-22-39(45(3,43)44)19-12-29(27)41(37-31)16-5-14-38-17-10-26(11-18-38)40-15-4-6-30(40)42/h7-8,20,23,26,36H,4-6,9-19,21-22H2,1-3H3
InChIKeyMUHCRRYCKLWVDN-UHFFFAOYSA-N
MW652.83 g/mol
LogP4.50
Rot. Bonds12

About 1-[1-[3-[3-[3-[(3-methylbutylamino)methyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one

1-[1-[3-[3-[3-[(3-methylbutylamino)methyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one (PubChem CID 25007730) has the molecular formula C32H47F3N6O3S and a molecular weight of 652.83 g/mol. Its IUPAC name is 1-[1-[3-[3-[3-[(3-methylbutylamino)methyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-[3-[3-[3-[(3-methylbutylamino)methyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one
PubChem CID25007730
Molecular FormulaC32H47F3N6O3S
Molecular Weight652.83 g/mol
Exact Mass652.34
IUPAC Name1-[1-[3-[3-[3-[(3-methylbutylamino)methyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one
SMILESCC(C)CCNCc1cc(-c2nn(CCCN3CCC(N4CCCC4=O)CC3)c3c2CN(S(C)(=O)=O)CC3)ccc1C(F)(F)F
InChIInChI=1S/C32H47F3N6O3S/c1-23(2)9-13-36-21-25-20-24(7-8-28(25)32(33,34)35)31-27-22-39(45(3,43)44)19-12-29(27)41(37-31)16-5-14-38-17-10-26(11-18-38)40-15-4-6-30(40)42/h7-8,20,23,26,36H,4-6,9-19,21-22H2,1-3H3
InChIKeyMUHCRRYCKLWVDN-UHFFFAOYSA-N
XLogP4.50
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.83
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[3-[3-[(3-methylbutylamino)methyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[1-[3-[3-[3-[(3-methylbutylamino)methyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one (CID 25007730) is 1-[1-[3-[3-[3-[(3-methylbutylamino)methyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-[3-[3-[3-[(3-methylbutylamino)methyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-[3-[3-[3-[(3-methylbutylamino)methyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one is CC(C)CCNCc1cc(-c2nn(CCCN3CCC(N4CCCC4=O)CC3)c3c2CN(S(C)(=O)=O)CC3)ccc1C(F)(F)F.
What is the InChIKey of 1-[1-[3-[3-[3-[(3-methylbutylamino)methyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is MUHCRRYCKLWVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47F3N6O3S/c1-23(2)9-13-36-21-25-20-24(7-8-28(25)32(33,34)35)31-27-22-39(45(3,43)44)19-12-29(27)41(37-31)16-5-14-38-17-10-26(11-18-38)40-15-4-6-30(40)42/h7-8,20,23,26,36H,4-6,9-19,21-22H2,1-3H3.
What are the key properties of 1-[1-[3-[3-[3-[(3-methylbutylamino)methyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one?
1-[1-[3-[3-[3-[(3-methylbutylamino)methyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one has a molecular weight of 652.83 g/mol, XLogP of 4.50, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[3-[3-[(3-methylbutylamino)methyl]-4-(trifluoromethyl)phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]propyl]piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 25007730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).