tert-butyl (3R,5S)-3-[5-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-1-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-4-yl]-5-methylmorpholine-4-carboxylate

C35H39F2N7O4 — CID 177359394

IUPACtert-butyl (3R,5S)-3-[5-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-1-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-4-yl]-5-methylmorpholine-4-carboxylate
SMILESCc1cc(-n2nc(C)c([C@@H]3COC[C@H](C)N3C(=O)OC(C)(C)C)c2-n2ccn(-c3ccc4c(cnn4C4CC4)c3F)c2=O)cc(C)c1F
InChIInChI=1S/C35H39F2N7O4/c1-19-14-24(15-20(2)30(19)36)44-32(29(22(4)39-44)28-18-47-17-21(3)42(28)34(46)48-35(5,6)7)41-13-12-40(33(41)45)27-11-10-26-25(31(27)37)16-38-43(26)23-8-9-23/h10-16,21,23,28H,8-9,17-18H2,1-7H3/t21-,28-/m0/s1
InChIKeyYNXCGQPYIPOVIC-KMRXNPHXSA-N
MW659.74 g/mol
LogP6.40
Rot. Bonds5

About tert-butyl (3R,5S)-3-[5-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-1-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-4-yl]-5-methylmorpholine-4-carboxylate

tert-butyl (3R,5S)-3-[5-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-1-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-4-yl]-5-methylmorpholine-4-carboxylate (PubChem CID 177359394) has the molecular formula C35H39F2N7O4 and a molecular weight of 659.74 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3-[5-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-1-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-4-yl]-5-methylmorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-3-[5-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-1-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-4-yl]-5-methylmorpholine-4-carboxylate
PubChem CID177359394
Molecular FormulaC35H39F2N7O4
Molecular Weight659.74 g/mol
Exact Mass659.30
IUPAC Nametert-butyl (3R,5S)-3-[5-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-1-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-4-yl]-5-methylmorpholine-4-carboxylate
SMILESCc1cc(-n2nc(C)c([C@@H]3COC[C@H](C)N3C(=O)OC(C)(C)C)c2-n2ccn(-c3ccc4c(cnn4C4CC4)c3F)c2=O)cc(C)c1F
InChIInChI=1S/C35H39F2N7O4/c1-19-14-24(15-20(2)30(19)36)44-32(29(22(4)39-44)28-18-47-17-21(3)42(28)34(46)48-35(5,6)7)41-13-12-40(33(41)45)27-11-10-26-25(31(27)37)16-38-43(26)23-8-9-23/h10-16,21,23,28H,8-9,17-18H2,1-7H3/t21-,28-/m0/s1
InChIKeyYNXCGQPYIPOVIC-KMRXNPHXSA-N
XLogP6.40
TPSA101.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.74
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl (1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate
CID 177289059
1-(1-cyclopropyl-4-fluoroindazol-5-yl)-3-[(4R,6R)-2-(4-fluoro-3,5-dimethylphenyl)-4-(methoxymethyl)-6-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one
CID 177288891
1-(1-cyclopropyl-4-fluoroindazol-5-yl)-3-[2-(4-fluoro-3,5-dimethylphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]imidazol-2-one
CID 176945009
tert-butyl (1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(5-fluoroisoquinolin-6-yl)-2-oxoimidazol-1-yl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene-12-carboxylate
CID 177288648
5-O-benzyl 1-O'-tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,4'-piperidine]-1',5-dicarboxylate
CID 176798277
1-[4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
CID 176644884
1-[(1R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,9-triazatricyclo[6.1.1.02,6]deca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
CID 177359011
1-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
CID 177288991
1-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3'-hydroxy-3',4-dimethylspiro[5,6-dihydro-4H-pyrazolo[4,3-c]pyridine-7,1'-cyclobutane]-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
CID 176798171
tert-butyl (4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[4-(4-fluoro-1-methylindazol-5-yl)-2,3-dioxopiperazin-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 177289072
1-[(1R,8S)-12-[1-(benzenesulfonyl)-5-[(4S)-2,2-dimethyloxan-4-yl]indol-2-yl]sulfonyl-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
CID 177288923
tert-butyl (4S)-3-[3-(4-bromophenyl)-2-oxoimidazol-1-yl]-2-(4-fluoro-3,5-dimethylphenyl)-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 178056862

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-3-[5-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-1-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-4-yl]-5-methylmorpholine-4-carboxylate?
The IUPAC name of tert-butyl (3R,5S)-3-[5-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-1-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-4-yl]-5-methylmorpholine-4-carboxylate (CID 177359394) is tert-butyl (3R,5S)-3-[5-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-1-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-4-yl]-5-methylmorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (3R,5S)-3-[5-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-1-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-4-yl]-5-methylmorpholine-4-carboxylate?
The canonical SMILES for tert-butyl (3R,5S)-3-[5-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-1-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-4-yl]-5-methylmorpholine-4-carboxylate is Cc1cc(-n2nc(C)c([C@@H]3COC[C@H](C)N3C(=O)OC(C)(C)C)c2-n2ccn(-c3ccc4c(cnn4C4CC4)c3F)c2=O)cc(C)c1F.
What is the InChIKey of tert-butyl (3R,5S)-3-[5-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-1-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-4-yl]-5-methylmorpholine-4-carboxylate?
The InChIKey is YNXCGQPYIPOVIC-KMRXNPHXSA-N. The full InChI is InChI=1S/C35H39F2N7O4/c1-19-14-24(15-20(2)30(19)36)44-32(29(22(4)39-44)28-18-47-17-21(3)42(28)34(46)48-35(5,6)7)41-13-12-40(33(41)45)27-11-10-26-25(31(27)37)16-38-43(26)23-8-9-23/h10-16,21,23,28H,8-9,17-18H2,1-7H3/t21-,28-/m0/s1.
What are the key properties of tert-butyl (3R,5S)-3-[5-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-1-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-4-yl]-5-methylmorpholine-4-carboxylate?
tert-butyl (3R,5S)-3-[5-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-1-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-4-yl]-5-methylmorpholine-4-carboxylate has a molecular weight of 659.74 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-3-[5-[3-(1-cyclopropyl-4-fluoroindazol-5-yl)-2-oxoimidazol-1-yl]-1-(4-fluoro-3,5-dimethylphenyl)-3-methylpyrazol-4-yl]-5-methylmorpholine-4-carboxylate is sourced from PubChem (CID 177359394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).