(2S)-4-[[1-(4-cyanophenyl)pyrrol-3-yl]methyl]-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C39H42F3N7O5 — CID 15954471

IUPAC(2S)-4-[[1-(4-cyanophenyl)pyrrol-3-yl]methyl]-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESN#Cc1ccc(-n2ccc(CN3CCN(C[C@@H](O)C[C@@H](Cc4cccnc4)C(=O)N[C@H]4c5ccccc5OC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)c2)cc1
InChIInChI=1S/C39H42F3N7O5/c40-39(41,42)25-45-38(53)33-23-47(20-28-11-13-48(21-28)30-9-7-26(18-43)8-10-30)14-15-49(33)22-31(50)17-29(16-27-4-3-12-44-19-27)37(52)46-36-32-5-1-2-6-35(32)54-24-34(36)51/h1-13,19,21,29,31,33-34,36,50-51H,14-17,20,22-25H2,(H,45,53)(H,46,52)/t29-,31+,33+,34-,36+/m1/s1
InChIKeyZJBRKIRKNPBADJ-SSWFPHBZSA-N
MW745.80 g/mol
LogP3.13
Rot. Bonds13

About (2S)-4-[[1-(4-cyanophenyl)pyrrol-3-yl]methyl]-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2S)-4-[[1-(4-cyanophenyl)pyrrol-3-yl]methyl]-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 15954471) has the molecular formula C39H42F3N7O5 and a molecular weight of 745.80 g/mol. Its IUPAC name is (2S)-4-[[1-(4-cyanophenyl)pyrrol-3-yl]methyl]-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-[[1-(4-cyanophenyl)pyrrol-3-yl]methyl]-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID15954471
Molecular FormulaC39H42F3N7O5
Molecular Weight745.80 g/mol
Exact Mass745.32
IUPAC Name(2S)-4-[[1-(4-cyanophenyl)pyrrol-3-yl]methyl]-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESN#Cc1ccc(-n2ccc(CN3CCN(C[C@@H](O)C[C@@H](Cc4cccnc4)C(=O)N[C@H]4c5ccccc5OC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)c2)cc1
InChIInChI=1S/C39H42F3N7O5/c40-39(41,42)25-45-38(53)33-23-47(20-28-11-13-48(21-28)30-9-7-26(18-43)8-10-30)14-15-49(33)22-31(50)17-29(16-27-4-3-12-44-19-27)37(52)46-36-32-5-1-2-6-35(32)54-24-34(36)51/h1-13,19,21,29,31,33-34,36,50-51H,14-17,20,22-25H2,(H,45,53)(H,46,52)/t29-,31+,33+,34-,36+/m1/s1
InChIKeyZJBRKIRKNPBADJ-SSWFPHBZSA-N
XLogP3.13
TPSA155.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.80
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-4-[[1-(4-cyanophenyl)pyrrol-3-yl]methyl]-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[1-(4-cyanophenyl)pyrrol-3-yl]methyl]-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-4-[[1-(4-cyanophenyl)pyrrol-3-yl]methyl]-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 15954471) is (2S)-4-[[1-(4-cyanophenyl)pyrrol-3-yl]methyl]-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-4-[[1-(4-cyanophenyl)pyrrol-3-yl]methyl]-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-4-[[1-(4-cyanophenyl)pyrrol-3-yl]methyl]-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is N#Cc1ccc(-n2ccc(CN3CCN(C[C@@H](O)C[C@@H](Cc4cccnc4)C(=O)N[C@H]4c5ccccc5OC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)c2)cc1.
What is the InChIKey of (2S)-4-[[1-(4-cyanophenyl)pyrrol-3-yl]methyl]-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is ZJBRKIRKNPBADJ-SSWFPHBZSA-N. The full InChI is InChI=1S/C39H42F3N7O5/c40-39(41,42)25-45-38(53)33-23-47(20-28-11-13-48(21-28)30-9-7-26(18-43)8-10-30)14-15-49(33)22-31(50)17-29(16-27-4-3-12-44-19-27)37(52)46-36-32-5-1-2-6-35(32)54-24-34(36)51/h1-13,19,21,29,31,33-34,36,50-51H,14-17,20,22-25H2,(H,45,53)(H,46,52)/t29-,31+,33+,34-,36+/m1/s1.
What are the key properties of (2S)-4-[[1-(4-cyanophenyl)pyrrol-3-yl]methyl]-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
(2S)-4-[[1-(4-cyanophenyl)pyrrol-3-yl]methyl]-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 745.80 g/mol, XLogP of 3.13, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[1-(4-cyanophenyl)pyrrol-3-yl]methyl]-1-[(2S,4R)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxo-4-(pyridin-3-ylmethyl)pentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 15954471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).