tert-butyl (4S)-4-[5-amino-4-cyano-3-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-1-carboxylate

C27H32F3N7O2 — CID 155479575

IUPACtert-butyl (4S)-4-[5-amino-4-cyano-3-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-1-carboxylate
SMILESCc1nn(Cc2cccc(C(F)(F)F)c2)cc1-c1nn([C@H]2CCCN(C(=O)OC(C)(C)C)CC2)c(N)c1C#N
InChIInChI=1S/C27H32F3N7O2/c1-17-22(16-36(33-17)15-18-7-5-8-19(13-18)27(28,29)30)23-21(14-31)24(32)37(34-23)20-9-6-11-35(12-10-20)25(38)39-26(2,3)4/h5,7-8,13,16,20H,6,9-12,15,32H2,1-4H3/t20-/m0/s1
InChIKeySTVHBVRPNFOVLA-FQEVSTJZSA-N
MW543.59 g/mol
LogP5.54
Rot. Bonds4

About tert-butyl (4S)-4-[5-amino-4-cyano-3-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-1-carboxylate

tert-butyl (4S)-4-[5-amino-4-cyano-3-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-1-carboxylate (PubChem CID 155479575) has the molecular formula C27H32F3N7O2 and a molecular weight of 543.59 g/mol. Its IUPAC name is tert-butyl (4S)-4-[5-amino-4-cyano-3-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[5-amino-4-cyano-3-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-1-carboxylate
PubChem CID155479575
Molecular FormulaC27H32F3N7O2
Molecular Weight543.59 g/mol
Exact Mass543.26
IUPAC Nametert-butyl (4S)-4-[5-amino-4-cyano-3-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-1-carboxylate
SMILESCc1nn(Cc2cccc(C(F)(F)F)c2)cc1-c1nn([C@H]2CCCN(C(=O)OC(C)(C)C)CC2)c(N)c1C#N
InChIInChI=1S/C27H32F3N7O2/c1-17-22(16-36(33-17)15-18-7-5-8-19(13-18)27(28,29)30)23-21(14-31)24(32)37(34-23)20-9-6-11-35(12-10-20)25(38)39-26(2,3)4/h5,7-8,13,16,20H,6,9-12,15,32H2,1-4H3/t20-/m0/s1
InChIKeySTVHBVRPNFOVLA-FQEVSTJZSA-N
XLogP5.54
TPSA114.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (4S)-4-[5-amino-4-cyano-3-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[5-amino-4-cyano-3-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[5-amino-4-cyano-3-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-1-carboxylate (CID 155479575) is tert-butyl (4S)-4-[5-amino-4-cyano-3-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[5-amino-4-cyano-3-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[5-amino-4-cyano-3-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-1-carboxylate is Cc1nn(Cc2cccc(C(F)(F)F)c2)cc1-c1nn([C@H]2CCCN(C(=O)OC(C)(C)C)CC2)c(N)c1C#N.
What is the InChIKey of tert-butyl (4S)-4-[5-amino-4-cyano-3-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-1-carboxylate?
The InChIKey is STVHBVRPNFOVLA-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H32F3N7O2/c1-17-22(16-36(33-17)15-18-7-5-8-19(13-18)27(28,29)30)23-21(14-31)24(32)37(34-23)20-9-6-11-35(12-10-20)25(38)39-26(2,3)4/h5,7-8,13,16,20H,6,9-12,15,32H2,1-4H3/t20-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[5-amino-4-cyano-3-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-1-carboxylate?
tert-butyl (4S)-4-[5-amino-4-cyano-3-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-1-carboxylate has a molecular weight of 543.59 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[5-amino-4-cyano-3-[3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 155479575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).