[4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate

C46H45ClF2N10O7 — CID 129088496

IUPAC[4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
SMILESO=C(NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1)OCc1ccc(NC(=O)[C@@H]2CC(F)(F)CN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1
InChIInChI=1S/C46H45ClF2N10O7/c47-30-9-7-29(8-10-30)35(15-22-60)56-43(64)45(16-20-58(21-17-45)40-34-14-19-51-39(34)53-27-54-40)57-44(65)66-25-28-5-11-31(12-6-28)55-42(63)37-23-46(48,49)26-59(37)38(61)24-52-41(62)33-13-18-50-36-4-2-1-3-32(33)36/h1-14,18-19,27,35,37,60H,15-17,20-26H2,(H,52,62)(H,55,63)(H,56,64)(H,57,65)(H,51,53,54)/t35-,37-/m0/s1
InChIKeyHLJIYPAZQVBLNF-JSXFGMRASA-N
MW923.38 g/mol
LogP5.27
Rot. Bonds14

About [4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate

[4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate (PubChem CID 129088496) has the molecular formula C46H45ClF2N10O7 and a molecular weight of 923.38 g/mol. Its IUPAC name is [4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Name[4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
PubChem CID129088496
Molecular FormulaC46H45ClF2N10O7
Molecular Weight923.38 g/mol
Exact Mass922.31
IUPAC Name[4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
SMILESO=C(NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1)OCc1ccc(NC(=O)[C@@H]2CC(F)(F)CN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1
InChIInChI=1S/C46H45ClF2N10O7/c47-30-9-7-29(8-10-30)35(15-22-60)56-43(64)45(16-20-58(21-17-45)40-34-14-19-51-39(34)53-27-54-40)57-44(65)66-25-28-5-11-31(12-6-28)55-42(63)37-23-46(48,49)26-59(37)38(61)24-52-41(62)33-13-18-50-36-4-2-1-3-32(33)36/h1-14,18-19,27,35,37,60H,15-17,20-26H2,(H,52,62)(H,55,63)(H,56,64)(H,57,65)(H,51,53,54)/t35-,37-/m0/s1
InChIKeyHLJIYPAZQVBLNF-JSXFGMRASA-N
XLogP5.27
TPSA223.87 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500923.38
LogP ≤ 55.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze [4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?
The IUPAC name of [4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate (CID 129088496) is [4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate.
What is the SMILES notation for [4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?
The canonical SMILES for [4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate is O=C(NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1)OCc1ccc(NC(=O)[C@@H]2CC(F)(F)CN2C(=O)CNC(=O)c2ccnc3ccccc23)cc1.
What is the InChIKey of [4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?
The InChIKey is HLJIYPAZQVBLNF-JSXFGMRASA-N. The full InChI is InChI=1S/C46H45ClF2N10O7/c47-30-9-7-29(8-10-30)35(15-22-60)56-43(64)45(16-20-58(21-17-45)40-34-14-19-51-39(34)53-27-54-40)57-44(65)66-25-28-5-11-31(12-6-28)55-42(63)37-23-46(48,49)26-59(37)38(61)24-52-41(62)33-13-18-50-36-4-2-1-3-32(33)36/h1-14,18-19,27,35,37,60H,15-17,20-26H2,(H,52,62)(H,55,63)(H,56,64)(H,57,65)(H,51,53,54)/t35-,37-/m0/s1.
What are the key properties of [4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?
[4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate has a molecular weight of 923.38 g/mol, XLogP of 5.27, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-4,4-difluoro-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-hydroxypropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate is sourced from PubChem (CID 129088496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).