tert-butyl (4S)-4-[5-amino-4-cyano-3-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-1-carboxylate

C25H29F2N7O2 — CID 155479459

IUPACtert-butyl (4S)-4-[5-amino-4-cyano-3-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](n2nc(-c3cnn(Cc4cccc(F)c4F)c3)c(C#N)c2N)CC1
InChIInChI=1S/C25H29F2N7O2/c1-25(2,3)36-24(35)32-10-5-7-18(9-11-32)34-23(29)19(12-28)22(31-34)17-13-30-33(15-17)14-16-6-4-8-20(26)21(16)27/h4,6,8,13,15,18H,5,7,9-11,14,29H2,1-3H3/t18-/m0/s1
InChIKeyGWROSLAJOPENQJ-SFHVURJKSA-N
MW497.55 g/mol
LogP4.49
Rot. Bonds4

About tert-butyl (4S)-4-[5-amino-4-cyano-3-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-1-carboxylate

tert-butyl (4S)-4-[5-amino-4-cyano-3-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-1-carboxylate (PubChem CID 155479459) has the molecular formula C25H29F2N7O2 and a molecular weight of 497.55 g/mol. Its IUPAC name is tert-butyl (4S)-4-[5-amino-4-cyano-3-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[5-amino-4-cyano-3-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-1-carboxylate
PubChem CID155479459
Molecular FormulaC25H29F2N7O2
Molecular Weight497.55 g/mol
Exact Mass497.24
IUPAC Nametert-butyl (4S)-4-[5-amino-4-cyano-3-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](n2nc(-c3cnn(Cc4cccc(F)c4F)c3)c(C#N)c2N)CC1
InChIInChI=1S/C25H29F2N7O2/c1-25(2,3)36-24(35)32-10-5-7-18(9-11-32)34-23(29)19(12-28)22(31-34)17-13-30-33(15-17)14-16-6-4-8-20(26)21(16)27/h4,6,8,13,15,18H,5,7,9-11,14,29H2,1-3H3/t18-/m0/s1
InChIKeyGWROSLAJOPENQJ-SFHVURJKSA-N
XLogP4.49
TPSA114.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (4S)-4-[5-amino-4-cyano-3-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[5-amino-4-cyano-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 129255327
tert-butyl 2-[5-amino-4-cyano-3-[1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 129255319
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
tert-butyl 2-[5-amino-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 129255296
tert-butyl 2-[5-amino-4-cyano-3-[1-[[3-(difluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 129255300
tert-butyl 2-[5-amino-3-[1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-4-cyanopyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 129255304
2-[5-amino-4-cyano-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-N-tert-butyl-6-azaspiro[3.4]octane-6-carboxamide
CID 135298672
tert-butyl (3R)-3-[5-amino-4-cyano-3-(4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 118669591
5-amino-1-[(4S)-1-but-2-ynoylazepan-4-yl]-3-[1-[[2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 155479600
tert-butyl 2-[5-amino-4-carbamoyl-3-[1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]pyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 129255382
tert-butyl 2-[5-amino-3-(1-benzylpyrazol-4-yl)-4-carbamoylpyrazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 129255341
tert-butyl 4-[[4-(3-amino-2,6-difluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 171921646

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[5-amino-4-cyano-3-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[5-amino-4-cyano-3-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-1-carboxylate (CID 155479459) is tert-butyl (4S)-4-[5-amino-4-cyano-3-[1-[(2,3-difluorophenyl)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-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[5-amino-4-cyano-3-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](n2nc(-c3cnn(Cc4cccc(F)c4F)c3)c(C#N)c2N)CC1.
What is the InChIKey of tert-butyl (4S)-4-[5-amino-4-cyano-3-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-1-carboxylate?
The InChIKey is GWROSLAJOPENQJ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29F2N7O2/c1-25(2,3)36-24(35)32-10-5-7-18(9-11-32)34-23(29)19(12-28)22(31-34)17-13-30-33(15-17)14-16-6-4-8-20(26)21(16)27/h4,6,8,13,15,18H,5,7,9-11,14,29H2,1-3H3/t18-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[5-amino-4-cyano-3-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-1-carboxylate?
tert-butyl (4S)-4-[5-amino-4-cyano-3-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-1-carboxylate has a molecular weight of 497.55 g/mol, XLogP of 4.49, 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-[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]pyrazol-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 155479459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).