tert-butyl 3-[cyclobutyl-[3-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazole-1-carboxylate

C34H44F3N5O2 — CID 171753766

IUPACtert-butyl 3-[cyclobutyl-[3-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazole-1-carboxylate
SMILESCc1cn(C(=O)OC(C)(C)C)nc1C(c1cccc(NCc2ncc(CN3CCC[C@H](C)C3)cc2C(F)(F)F)c1)C1CCC1
InChIInChI=1S/C34H44F3N5O2/c1-22-9-8-14-41(19-22)21-24-15-28(34(35,36)37)29(39-17-24)18-38-27-13-7-12-26(16-27)30(25-10-6-11-25)31-23(2)20-42(40-31)32(43)44-33(3,4)5/h7,12-13,15-17,20,22,25,30,38H,6,8-11,14,18-19,21H2,1-5H3/t22-,30?/m0/s1
InChIKeyGHNXWPCWIQYHED-VUUJKMBOSA-N
MW611.75 g/mol
LogP8.16
Rot. Bonds8

About tert-butyl 3-[cyclobutyl-[3-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazole-1-carboxylate

tert-butyl 3-[cyclobutyl-[3-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazole-1-carboxylate (PubChem CID 171753766) has the molecular formula C34H44F3N5O2 and a molecular weight of 611.75 g/mol. Its IUPAC name is tert-butyl 3-[cyclobutyl-[3-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[cyclobutyl-[3-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazole-1-carboxylate
PubChem CID171753766
Molecular FormulaC34H44F3N5O2
Molecular Weight611.75 g/mol
Exact Mass611.34
IUPAC Nametert-butyl 3-[cyclobutyl-[3-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazole-1-carboxylate
SMILESCc1cn(C(=O)OC(C)(C)C)nc1C(c1cccc(NCc2ncc(CN3CCC[C@H](C)C3)cc2C(F)(F)F)c1)C1CCC1
InChIInChI=1S/C34H44F3N5O2/c1-22-9-8-14-41(19-22)21-24-15-28(34(35,36)37)29(39-17-24)18-38-27-13-7-12-26(16-27)30(25-10-6-11-25)31-23(2)20-42(40-31)32(43)44-33(3,4)5/h7,12-13,15-17,20,22,25,30,38H,6,8-11,14,18-19,21H2,1-5H3/t22-,30?/m0/s1
InChIKeyGHNXWPCWIQYHED-VUUJKMBOSA-N
XLogP8.16
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.75
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[cyclobutyl-[3-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazole-1-carboxylate with MolForge

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Related Compounds

2-[3-[cyclobutyl-[3-[[5-[[(3R)-3-methyl-4-sulfanylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazol-1-yl]acetamide
CID 166078808
3-[cyclobutyl-(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline
CID 171753332
3-[cyclobutyl(1,3-thiazol-2-yl)methyl]-N-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline
CID 166079366
3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-fluoro-N-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline
CID 171753746
tert-butyl 3-[cyclobutyl-[3-[6-[[(2R)-2-methylmorpholin-4-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]methyl]-4-methylpyrazole-1-carboxylate
CID 171752960
3-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-N-[[5-[(4-methoxypiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline
CID 171752945
3-[(R)-cyclobutyl-(3-methyl-2H-1,3,4-thiadiazol-5-yl)methyl]-N-[[5-[(4-fluoropiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline
CID 166079399
2-[3-[cyclobutyl-(4-methyl-1H-pyrazol-5-yl)methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166080031
2-[3-[cyclobutyl-(5-methyl-1,3-thiazol-4-yl)methyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 171753041
3-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-5-fluoro-N-[[5-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)-2-pyridinyl]methyl]aniline
CID 171753232
CID 178155775
CID 178155775
6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[(4-methyl-1H-pyrazol-5-yl)-(oxetan-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166080192

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[cyclobutyl-[3-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[cyclobutyl-[3-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazole-1-carboxylate (CID 171753766) is tert-butyl 3-[cyclobutyl-[3-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[cyclobutyl-[3-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[cyclobutyl-[3-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazole-1-carboxylate is Cc1cn(C(=O)OC(C)(C)C)nc1C(c1cccc(NCc2ncc(CN3CCC[C@H](C)C3)cc2C(F)(F)F)c1)C1CCC1.
What is the InChIKey of tert-butyl 3-[cyclobutyl-[3-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazole-1-carboxylate?
The InChIKey is GHNXWPCWIQYHED-VUUJKMBOSA-N. The full InChI is InChI=1S/C34H44F3N5O2/c1-22-9-8-14-41(19-22)21-24-15-28(34(35,36)37)29(39-17-24)18-38-27-13-7-12-26(16-27)30(25-10-6-11-25)31-23(2)20-42(40-31)32(43)44-33(3,4)5/h7,12-13,15-17,20,22,25,30,38H,6,8-11,14,18-19,21H2,1-5H3/t22-,30?/m0/s1.
What are the key properties of tert-butyl 3-[cyclobutyl-[3-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazole-1-carboxylate?
tert-butyl 3-[cyclobutyl-[3-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazole-1-carboxylate has a molecular weight of 611.75 g/mol, XLogP of 8.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[cyclobutyl-[3-[[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]methyl]-4-methylpyrazole-1-carboxylate is sourced from PubChem (CID 171753766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).