tert-butyl N-[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamate

C39H39FN8O5S — CID 135145558

IUPACtert-butyl N-[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(F)c4nccc(N5CCC[C@@H](NC(=O)OC(C)(C)C)C5)c4c3)c3cc(C(=O)NCc4cncnc4)cnc32)cc1
InChIInChI=1S/C39H39FN8O5S/c1-24-7-9-29(10-8-24)54(51,52)48-22-32(30-15-27(20-44-36(30)48)37(49)45-19-25-17-41-23-42-18-25)26-14-31-34(11-12-43-35(31)33(40)16-26)47-13-5-6-28(21-47)46-38(50)53-39(2,3)4/h7-12,14-18,20,22-23,28H,5-6,13,19,21H2,1-4H3,(H,45,49)(H,46,50)/t28-/m1/s1
InChIKeyFOEOIOCSZHPWDP-MUUNZHRXSA-N
MW750.86 g/mol
LogP6.15
Rot. Bonds8

About tert-butyl N-[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamate (PubChem CID 135145558) has the molecular formula C39H39FN8O5S and a molecular weight of 750.86 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamate
PubChem CID135145558
Molecular FormulaC39H39FN8O5S
Molecular Weight750.86 g/mol
Exact Mass750.27
IUPAC Nametert-butyl N-[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cc(F)c4nccc(N5CCC[C@@H](NC(=O)OC(C)(C)C)C5)c4c3)c3cc(C(=O)NCc4cncnc4)cnc32)cc1
InChIInChI=1S/C39H39FN8O5S/c1-24-7-9-29(10-8-24)54(51,52)48-22-32(30-15-27(20-44-36(30)48)37(49)45-19-25-17-41-23-42-18-25)26-14-31-34(11-12-43-35(31)33(40)16-26)47-13-5-6-28(21-47)46-38(50)53-39(2,3)4/h7-12,14-18,20,22-23,28H,5-6,13,19,21H2,1-4H3,(H,45,49)(H,46,50)/t28-/m1/s1
InChIKeyFOEOIOCSZHPWDP-MUUNZHRXSA-N
XLogP6.15
TPSA161.30 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.86
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamate (CID 135145558) is tert-butyl N-[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamate is Cc1ccc(S(=O)(=O)n2cc(-c3cc(F)c4nccc(N5CCC[C@@H](NC(=O)OC(C)(C)C)C5)c4c3)c3cc(C(=O)NCc4cncnc4)cnc32)cc1.
What is the InChIKey of tert-butyl N-[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamate?
The InChIKey is FOEOIOCSZHPWDP-MUUNZHRXSA-N. The full InChI is InChI=1S/C39H39FN8O5S/c1-24-7-9-29(10-8-24)54(51,52)48-22-32(30-15-27(20-44-36(30)48)37(49)45-19-25-17-41-23-42-18-25)26-14-31-34(11-12-43-35(31)33(40)16-26)47-13-5-6-28(21-47)46-38(50)53-39(2,3)4/h7-12,14-18,20,22-23,28H,5-6,13,19,21H2,1-4H3,(H,45,49)(H,46,50)/t28-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamate has a molecular weight of 750.86 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyrimidin-5-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 135145558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).