tert-butyl 4-[4-[5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]piperidine-1-carboxylate

C38H45FN8O5S — CID 167640081

IUPACtert-butyl 4-[4-[5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4nc(-c5c(C)nn(C6CCN(C(=O)OC(C)(C)C)CC6)c5C)c(F)c(N5CCOC[C@H]5C)n4)ccnc32)cc1
InChIInChI=1S/C38H45FN8O5S/c1-23-8-10-28(11-9-23)53(49,50)46-19-15-30-29(12-16-40-35(30)46)34-41-33(32(39)36(42-34)45-20-21-51-22-24(45)2)31-25(3)43-47(26(31)4)27-13-17-44(18-14-27)37(48)52-38(5,6)7/h8-12,15-16,19,24,27H,13-14,17-18,20-22H2,1-7H3/t24-/m1/s1
InChIKeyRLBWZNYMZKWLNX-XMMPIXPASA-N
MW744.89 g/mol
LogP6.46
Rot. Bonds6

About tert-butyl 4-[4-[5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 167640081) has the molecular formula C38H45FN8O5S and a molecular weight of 744.89 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]piperidine-1-carboxylate
PubChem CID167640081
Molecular FormulaC38H45FN8O5S
Molecular Weight744.89 g/mol
Exact Mass744.32
IUPAC Nametert-butyl 4-[4-[5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4nc(-c5c(C)nn(C6CCN(C(=O)OC(C)(C)C)CC6)c5C)c(F)c(N5CCOC[C@H]5C)n4)ccnc32)cc1
InChIInChI=1S/C38H45FN8O5S/c1-23-8-10-28(11-9-23)53(49,50)46-19-15-30-29(12-16-40-35(30)46)34-41-33(32(39)36(42-34)45-20-21-51-22-24(45)2)31-25(3)43-47(26(31)4)27-13-17-44(18-14-27)37(48)52-38(5,6)7/h8-12,15-16,19,24,27H,13-14,17-18,20-22H2,1-7H3/t24-/m1/s1
InChIKeyRLBWZNYMZKWLNX-XMMPIXPASA-N
XLogP6.46
TPSA137.57 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.89
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[4-[5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

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CID 10305670
Tert-butyl 2-[2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-6-oxa-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 23548220
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CID 57502449
tert-butyl 9-{2-(4-fluorophenyl)-3-[1-(4-methylphenylsulphonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]imidazo[1,2-b]pyridazin-6-yl}-2,9-diazaspiro[5.5]undecane-2-carboxylate
CID 58046371
4-[4-[1-(Benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorocyclohexyl]morpholine
CID 59238696
4-[4-[1-(Benzenesulfonyl)-3-[1-(difluoromethyl)pyrazol-4-yl]pyrrolo[2,3-b]pyridin-5-yl]cyclohex-3-en-1-yl]morpholine
CID 59238819
4-[3-{3-[(2,5-Difluoro-benzenesulfonyl)-methoxymethyl-amino]-2-fluoro-phenyl}-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-pyrazol-1-yl]-piperidine-1-carboxylic acid tert-butyl ester
CID 66729474
tert-butyl N-[1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate
CID 67329867
tert-butyl N-[(3S)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl]-N-(3,3,3-trifluoropropyl)carbamate
CID 68253697
tert-butyl 4-(2-fluoro-4-(3-(1-(3-fluorobenzyl)-3-methyl-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl)-5,6-dihydropyridine-1(2H)-carboxylate
CID 90029965
tert-butyl 4-(5-(3-(1-(3,5-difluorobenzyl)-1H-pyrazol-4-yl)-1-tosyl-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-2-yl)piperazine-1-carboxylate
CID 90030038

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]piperidine-1-carboxylate (CID 167640081) is tert-butyl 4-[4-[5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)n2ccc3c(-c4nc(-c5c(C)nn(C6CCN(C(=O)OC(C)(C)C)CC6)c5C)c(F)c(N5CCOC[C@H]5C)n4)ccnc32)cc1.
What is the InChIKey of tert-butyl 4-[4-[5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is RLBWZNYMZKWLNX-XMMPIXPASA-N. The full InChI is InChI=1S/C38H45FN8O5S/c1-23-8-10-28(11-9-23)53(49,50)46-19-15-30-29(12-16-40-35(30)46)34-41-33(32(39)36(42-34)45-20-21-51-22-24(45)2)31-25(3)43-47(26(31)4)27-13-17-44(18-14-27)37(48)52-38(5,6)7/h8-12,15-16,19,24,27H,13-14,17-18,20-22H2,1-7H3/t24-/m1/s1.
What are the key properties of tert-butyl 4-[4-[5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 744.89 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-fluoro-6-[(3R)-3-methylmorpholin-4-yl]-2-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]pyrimidin-4-yl]-3,5-dimethylpyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167640081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).