N-[[5-[1-[3-(4-tert-butylpiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)methanamine

C34H45F4N5O2S — CID 131953440

IUPACN-[[5-[1-[3-(4-tert-butylpiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)methanamine
SMILESCC(C)(C)C1CCN(CCCn2nc(-c3ccc(C(F)(F)F)c(CNCc4ccc(F)cc4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIInChI=1S/C34H45F4N5O2S/c1-33(2,3)27-12-17-41(18-13-27)15-5-16-43-31-14-19-42(46(4,44)45)23-29(31)32(40-43)25-8-11-30(34(36,37)38)26(20-25)22-39-21-24-6-9-28(35)10-7-24/h6-11,20,27,39H,5,12-19,21-23H2,1-4H3
InChIKeyCJOOHSAYHGMMHB-UHFFFAOYSA-N
MW663.83 g/mol
LogP6.46
Rot. Bonds10

About N-[[5-[1-[3-(4-tert-butylpiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)methanamine

N-[[5-[1-[3-(4-tert-butylpiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)methanamine (PubChem CID 131953440) has the molecular formula C34H45F4N5O2S and a molecular weight of 663.83 g/mol. Its IUPAC name is N-[[5-[1-[3-(4-tert-butylpiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)methanamine.

Molecular Properties

Compound NameN-[[5-[1-[3-(4-tert-butylpiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)methanamine
PubChem CID131953440
Molecular FormulaC34H45F4N5O2S
Molecular Weight663.83 g/mol
Exact Mass663.32
IUPAC NameN-[[5-[1-[3-(4-tert-butylpiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)methanamine
SMILESCC(C)(C)C1CCN(CCCn2nc(-c3ccc(C(F)(F)F)c(CNCc4ccc(F)cc4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1
InChIInChI=1S/C34H45F4N5O2S/c1-33(2,3)27-12-17-41(18-13-27)15-5-16-43-31-14-19-42(46(4,44)45)23-29(31)32(40-43)25-8-11-30(34(36,37)38)26(20-25)22-39-21-24-6-9-28(35)10-7-24/h6-11,20,27,39H,5,12-19,21-23H2,1-4H3
InChIKeyCJOOHSAYHGMMHB-UHFFFAOYSA-N
XLogP6.46
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.83
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[5-[1-[3-(4-tert-butylpiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)methanamine with MolForge

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Related Compounds

(2S)-1-(4,4-dimethylpiperidin-1-yl)-3-{3-[3-({[(4-fluorophenyl)methyl]amino}methyl)-4-(trifluoromethyl)phenyl]-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}propan-2-ol
CID 131953437
1h-Pyrazolo[4,3-c]pyridine,3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1-(3-phenylpropyl)-,monomethanesulfonate
CID 44384751
1h-Pyrazolo[4,3-c]pyridine,3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1-(2-phenylethyl)-,monomethanesulfonate
CID 44385028
N-[(2S)-5-[[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]methyl]-2,3-dihydro-1H-inden-2-yl]propane-2-sulfonamide
CID 53325272
1-{1-[3-(5-Methanesulfonyl-3-{3-[(3-methyl-butylamino)-methyl]-4-trifluoromethyl-phenyl}-4,5,6,7-tetrahydro-pyrazolo[4,3-c]pyridin-1-yl)-propyl]-piperidin-4-yl}-pyrrolidin-2-one
CID 25007730
N-[[5-[1-[3-(4-cyclohexylpiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 57685286
1-[1-[3-(4,4-dimethylpiperidin-1-yl)propyl]-3-[3-[[(4-fluorophenyl)methylamino]methyl]-4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-2-hydroxyethanone
CID 57685293
1-[4-[2-[2-chloro-5-[5-methylsulfonyl-1-[3-[4-(trifluoromethyl)piperidin-1-yl]propyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]ethynyl]phenyl]-N-[(4-chlorophenyl)methyl]methanamine
CID 69099391
3-(4-Fluoro-phenyl)-1-[(R)-1-(4-fluoro-phenyl)-ethyl]-5-methanesulfonyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 71533617
3-(4-fluorophenyl)-1-[(1S)-1-(4-fluorophenyl)ethyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 71533618
3-(4-fluorophenyl)-1-[1-(4-fluorophenyl)ethyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 78101751
1-(4-Fluorophenyl)-5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 139062446

Frequently Asked Questions

What is the IUPAC name of N-[[5-[1-[3-(4-tert-butylpiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)methanamine?
The IUPAC name of N-[[5-[1-[3-(4-tert-butylpiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)methanamine (CID 131953440) is N-[[5-[1-[3-(4-tert-butylpiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)methanamine.
What is the SMILES notation for N-[[5-[1-[3-(4-tert-butylpiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)methanamine?
The canonical SMILES for N-[[5-[1-[3-(4-tert-butylpiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)methanamine is CC(C)(C)C1CCN(CCCn2nc(-c3ccc(C(F)(F)F)c(CNCc4ccc(F)cc4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1.
What is the InChIKey of N-[[5-[1-[3-(4-tert-butylpiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)methanamine?
The InChIKey is CJOOHSAYHGMMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45F4N5O2S/c1-33(2,3)27-12-17-41(18-13-27)15-5-16-43-31-14-19-42(46(4,44)45)23-29(31)32(40-43)25-8-11-30(34(36,37)38)26(20-25)22-39-21-24-6-9-28(35)10-7-24/h6-11,20,27,39H,5,12-19,21-23H2,1-4H3.
What are the key properties of N-[[5-[1-[3-(4-tert-butylpiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)methanamine?
N-[[5-[1-[3-(4-tert-butylpiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)methanamine has a molecular weight of 663.83 g/mol, XLogP of 6.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[1-[3-(4-tert-butylpiperidin-1-yl)propyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-(trifluoromethyl)phenyl]methyl]-1-(4-fluorophenyl)methanamine is sourced from PubChem (CID 131953440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).