(2S)-1-[(2S)-2-[[2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide

C60H70F3N11O6S — CID 146547940

IUPAC(2S)-1-[(2S)-2-[[2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CN1CCN(CC2CCN(c3ccc(-c4cnc5[nH]cc(C(=O)c6c(F)ccc(NS(=O)(=O)N7CC[C@@H](F)C7)c6F)c5c4)cc3)CC2)CC1)C(C)(C)C)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C60H70F3N11O6S/c1-38(40-7-9-41(10-8-40)43-17-22-64-23-18-43)67-58(77)51-6-5-24-74(51)59(78)56(60(2,3)4)68-52(75)37-71-30-28-70(29-31-71)35-39-19-25-72(26-20-39)46-13-11-42(12-14-46)44-32-47-48(34-66-57(47)65-33-44)55(76)53-49(62)15-16-50(54(53)63)69-81(79,80)73-27-21-45(61)36-73/h7-18,22-23,32-34,38-39,45,51,56,69H,5-6,19-21,24-31,35-37H2,1-4H3,(H,65,66)(H,67,77)(H,68,75)/t38-,45+,51-,56+/m0/s1
InChIKeyQPTOTTJEHDOUEK-PKXXRDBJSA-N
MW1130.35 g/mol
LogP7.73
Rot. Bonds17

About (2S)-1-[(2S)-2-[[2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 146547940) has the molecular formula C60H70F3N11O6S and a molecular weight of 1130.35 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide
PubChem CID146547940
Molecular FormulaC60H70F3N11O6S
Molecular Weight1130.35 g/mol
Exact Mass1129.52
IUPAC Name(2S)-1-[(2S)-2-[[2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CN1CCN(CC2CCN(c3ccc(-c4cnc5[nH]cc(C(=O)c6c(F)ccc(NS(=O)(=O)N7CC[C@@H](F)C7)c6F)c5c4)cc3)CC2)CC1)C(C)(C)C)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C60H70F3N11O6S/c1-38(40-7-9-41(10-8-40)43-17-22-64-23-18-43)67-58(77)51-6-5-24-74(51)59(78)56(60(2,3)4)68-52(75)37-71-30-28-70(29-31-71)35-39-19-25-72(26-20-39)46-13-11-42(12-14-46)44-32-47-48(34-66-57(47)65-33-44)55(76)53-49(62)15-16-50(54(53)63)69-81(79,80)73-27-21-45(61)36-73/h7-18,22-23,32-34,38-39,45,51,56,69H,5-6,19-21,24-31,35-37H2,1-4H3,(H,65,66)(H,67,77)(H,68,75)/t38-,45+,51-,56+/m0/s1
InChIKeyQPTOTTJEHDOUEK-PKXXRDBJSA-N
XLogP7.73
TPSA196.28 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001130.35
LogP ≤ 57.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2S)-1-[(2S)-2-[[2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide (CID 146547940) is (2S)-1-[(2S)-2-[[2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide is C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CN1CCN(CC2CCN(c3ccc(-c4cnc5[nH]cc(C(=O)c6c(F)ccc(NS(=O)(=O)N7CC[C@@H](F)C7)c6F)c5c4)cc3)CC2)CC1)C(C)(C)C)c1ccc(-c2ccncc2)cc1.
What is the InChIKey of (2S)-1-[(2S)-2-[[2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is QPTOTTJEHDOUEK-PKXXRDBJSA-N. The full InChI is InChI=1S/C60H70F3N11O6S/c1-38(40-7-9-41(10-8-40)43-17-22-64-23-18-43)67-58(77)51-6-5-24-74(51)59(78)56(60(2,3)4)68-52(75)37-71-30-28-70(29-31-71)35-39-19-25-72(26-20-39)46-13-11-42(12-14-46)44-32-47-48(34-66-57(47)65-33-44)55(76)53-49(62)15-16-50(54(53)63)69-81(79,80)73-27-21-45(61)36-73/h7-18,22-23,32-34,38-39,45,51,56,69H,5-6,19-21,24-31,35-37H2,1-4H3,(H,65,66)(H,67,77)(H,68,75)/t38-,45+,51-,56+/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1130.35 g/mol, XLogP of 7.73, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[2-[4-[[1-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfonylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146547940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).