tert-butyl (3S)-3-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]amino]pyrrolidine-1-carboxylate

C26H30F3N5O2 — CID 171571887

IUPACtert-butyl (3S)-3-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]amino]pyrrolidine-1-carboxylate
SMILESC[C@@H](Nc1cnnc2ccc(N[C@H]3CCN(C(=O)OC(C)(C)C)C3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C26H30F3N5O2/c1-15(18-6-5-7-19(23(18)27)24(28)29)31-22-13-30-33-21-9-8-16(12-20(21)22)32-17-10-11-34(14-17)25(35)36-26(2,3)4/h5-9,12-13,15,17,24,32H,10-11,14H2,1-4H3,(H,31,33)/t15-,17+/m1/s1
InChIKeyIEKKYQRWOTYFDE-WBVHZDCISA-N
MW501.55 g/mol
LogP6.30
Rot. Bonds6

About tert-butyl (3S)-3-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 171571887) has the molecular formula C26H30F3N5O2 and a molecular weight of 501.55 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]amino]pyrrolidine-1-carboxylate
PubChem CID171571887
Molecular FormulaC26H30F3N5O2
Molecular Weight501.55 g/mol
Exact Mass501.24
IUPAC Nametert-butyl (3S)-3-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]amino]pyrrolidine-1-carboxylate
SMILESC[C@@H](Nc1cnnc2ccc(N[C@H]3CCN(C(=O)OC(C)(C)C)C3)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C26H30F3N5O2/c1-15(18-6-5-7-19(23(18)27)24(28)29)31-22-13-30-33-21-9-8-16(12-20(21)22)32-17-10-11-34(14-17)25(35)36-26(2,3)4/h5-9,12-13,15,17,24,32H,10-11,14H2,1-4H3,(H,31,33)/t15-,17+/m1/s1
InChIKeyIEKKYQRWOTYFDE-WBVHZDCISA-N
XLogP6.30
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(oxan-4-yl)cinnoline-4,6-diamine
CID 171504349
4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-[(3R)-oxolan-3-yl]cinnoline-4,6-diamine
CID 171571879
[(3R)-4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]-3-methylpiperazin-1-yl]-(oxetan-3-yl)methanone
CID 171504234
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-(3-methoxyazetidin-1-yl)cinnolin-4-amine
CID 171503930
tert-butyl 4-[[6-[bis(4-fluorophenyl)-hydroxymethyl]cinnolin-4-yl]amino]piperidine-1-carboxylate
CID 121471762
4-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)cinnoline-4,6-diamine
CID 171504217
tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055
tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
CID 66657070
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]cinnolin-4-amine
CID 171504185
tert-butyl 3-[(6-fluoroquinolin-4-yl)amino]pyrrolidine-1-carboxylate
CID 175301027
tert-butyl 3-(3-fluoro-4-methoxyanilino)pyrrolidine-1-carboxylate
CID 103817894
tert-butyl 3-[[(1R)-1-(2-fluorophenyl)ethyl]amino]pyrrolidine-1-carboxylate
CID 103821019

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]amino]pyrrolidine-1-carboxylate (CID 171571887) is tert-butyl (3S)-3-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]amino]pyrrolidine-1-carboxylate is C[C@@H](Nc1cnnc2ccc(N[C@H]3CCN(C(=O)OC(C)(C)C)C3)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of tert-butyl (3S)-3-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is IEKKYQRWOTYFDE-WBVHZDCISA-N. The full InChI is InChI=1S/C26H30F3N5O2/c1-15(18-6-5-7-19(23(18)27)24(28)29)31-22-13-30-33-21-9-8-16(12-20(21)22)32-17-10-11-34(14-17)25(35)36-26(2,3)4/h5-9,12-13,15,17,24,32H,10-11,14H2,1-4H3,(H,31,33)/t15-,17+/m1/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 501.55 g/mol, XLogP of 6.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]cinnolin-6-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 171571887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).