methyl (1S,4S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate

C27H25ClFN5O4S — CID 67285633

IUPACmethyl (1S,4S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1C(Nc2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Cl)cc34)ncc2F)[C@H]2CC[C@H]1C2
InChIInChI=1S/C27H25ClFN5O4S/c1-14-3-7-18(8-4-14)39(36,37)34-13-20(19-10-17(28)11-31-26(19)34)24-30-12-21(29)25(33-24)32-23-16-6-5-15(9-16)22(23)27(35)38-2/h3-4,7-8,10-13,15-16,22-23H,5-6,9H2,1-2H3,(H,30,32,33)/t15-,16-,22?,23?/m0/s1
InChIKeyDKXXXTJLIMHRTE-MTPGRUBUSA-N
MW570.05 g/mol
LogP4.83
Rot. Bonds6

About methyl (1S,4S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate

methyl (1S,4S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 67285633) has the molecular formula C27H25ClFN5O4S and a molecular weight of 570.05 g/mol. Its IUPAC name is methyl (1S,4S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID67285633
Molecular FormulaC27H25ClFN5O4S
Molecular Weight570.05 g/mol
Exact Mass569.13
IUPAC Namemethyl (1S,4S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1C(Nc2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Cl)cc34)ncc2F)[C@H]2CC[C@H]1C2
InChIInChI=1S/C27H25ClFN5O4S/c1-14-3-7-18(8-4-14)39(36,37)34-13-20(19-10-17(28)11-31-26(19)34)24-30-12-21(29)25(33-24)32-23-16-6-5-15(9-16)22(23)27(35)38-2/h3-4,7-8,10-13,15-16,22-23H,5-6,9H2,1-2H3,(H,30,32,33)/t15-,16-,22?,23?/m0/s1
InChIKeyDKXXXTJLIMHRTE-MTPGRUBUSA-N
XLogP4.83
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.05
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl (1S,4S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1S,4S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate (CID 67285633) is methyl (1S,4S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,4S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,4S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate is COC(=O)C1C(Nc2nc(-c3cn(S(=O)(=O)c4ccc(C)cc4)c4ncc(Cl)cc34)ncc2F)[C@H]2CC[C@H]1C2.
What is the InChIKey of methyl (1S,4S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is DKXXXTJLIMHRTE-MTPGRUBUSA-N. The full InChI is InChI=1S/C27H25ClFN5O4S/c1-14-3-7-18(8-4-14)39(36,37)34-13-20(19-10-17(28)11-31-26(19)34)24-30-12-21(29)25(33-24)32-23-16-6-5-15(9-16)22(23)27(35)38-2/h3-4,7-8,10-13,15-16,22-23H,5-6,9H2,1-2H3,(H,30,32,33)/t15-,16-,22?,23?/m0/s1.
What are the key properties of methyl (1S,4S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate?
methyl (1S,4S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 570.05 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S)-3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 67285633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).