(2E)-N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-[(2S)-2-[8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenylethyl]peroxyethyl]-N-methyl-3-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]penta-2,4-dienamide

C47H48ClF2N11O5 — CID 138728837

IUPAC(2E)-N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-[(2S)-2-[8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenylethyl]peroxyethyl]-N-methyl-3-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]penta-2,4-dienamide
SMILESC=C/C(=C\C(=O)N(C)[C@H](COOC[C@H](c1ccccc1)N1CCCn2cc(-c3ccnc(N[C@@H]4C[C@H](O)[C@@H](F)C4)n3)cc2C1=O)c1ccc(Cl)c(F)c1)c1ccnc(Nc2ccnn2C)n1
InChIInChI=1S/C47H48ClF2N11O5/c1-4-29(37-13-16-52-47(55-37)57-43-15-18-53-59(43)3)23-44(63)58(2)40(31-11-12-34(48)35(49)21-31)27-65-66-28-41(30-9-6-5-7-10-30)61-20-8-19-60-26-32(22-39(60)45(61)64)38-14-17-51-46(56-38)54-33-24-36(50)42(62)25-33/h4-7,9-18,21-23,26,33,36,40-42,62H,1,8,19-20,24-25,27-28H2,2-3H3,(H,51,54,56)(H,52,55,57)/b29-23+/t33-,36-,40+,41+,42-/m0/s1
InChIKeyBPVGVWJKVOGQRB-LQNLVVNISA-N
MW920.42 g/mol
LogP7.28
Rot. Bonds17

About (2E)-N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-[(2S)-2-[8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenylethyl]peroxyethyl]-N-methyl-3-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]penta-2,4-dienamide

(2E)-N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-[(2S)-2-[8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenylethyl]peroxyethyl]-N-methyl-3-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]penta-2,4-dienamide (PubChem CID 138728837) has the molecular formula C47H48ClF2N11O5 and a molecular weight of 920.42 g/mol. Its IUPAC name is (2E)-N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-[(2S)-2-[8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenylethyl]peroxyethyl]-N-methyl-3-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]penta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-[(2S)-2-[8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenylethyl]peroxyethyl]-N-methyl-3-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]penta-2,4-dienamide
PubChem CID138728837
Molecular FormulaC47H48ClF2N11O5
Molecular Weight920.42 g/mol
Exact Mass919.35
IUPAC Name(2E)-N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-[(2S)-2-[8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenylethyl]peroxyethyl]-N-methyl-3-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]penta-2,4-dienamide
SMILESC=C/C(=C\C(=O)N(C)[C@H](COOC[C@H](c1ccccc1)N1CCCn2cc(-c3ccnc(N[C@@H]4C[C@H](O)[C@@H](F)C4)n3)cc2C1=O)c1ccc(Cl)c(F)c1)c1ccnc(Nc2ccnn2C)n1
InChIInChI=1S/C47H48ClF2N11O5/c1-4-29(37-13-16-52-47(55-37)57-43-15-18-53-59(43)3)23-44(63)58(2)40(31-11-12-34(48)35(49)21-31)27-65-66-28-41(30-9-6-5-7-10-30)61-20-8-19-60-26-32(22-39(60)45(61)64)38-14-17-51-46(56-38)54-33-24-36(50)42(62)25-33/h4-7,9-18,21-23,26,33,36,40-42,62H,1,8,19-20,24-25,27-28H2,2-3H3,(H,51,54,56)(H,52,55,57)/b29-23+/t33-,36-,40+,41+,42-/m0/s1
InChIKeyBPVGVWJKVOGQRB-LQNLVVNISA-N
XLogP7.28
TPSA177.68 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.42
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-[(2S)-2-[8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenylethyl]peroxyethyl]-N-methyl-3-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]penta-2,4-dienamide?
The IUPAC name of (2E)-N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-[(2S)-2-[8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenylethyl]peroxyethyl]-N-methyl-3-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]penta-2,4-dienamide (CID 138728837) is (2E)-N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-[(2S)-2-[8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenylethyl]peroxyethyl]-N-methyl-3-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]penta-2,4-dienamide.
What is the SMILES notation for (2E)-N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-[(2S)-2-[8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenylethyl]peroxyethyl]-N-methyl-3-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]penta-2,4-dienamide?
The canonical SMILES for (2E)-N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-[(2S)-2-[8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenylethyl]peroxyethyl]-N-methyl-3-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]penta-2,4-dienamide is C=C/C(=C\C(=O)N(C)[C@H](COOC[C@H](c1ccccc1)N1CCCn2cc(-c3ccnc(N[C@@H]4C[C@H](O)[C@@H](F)C4)n3)cc2C1=O)c1ccc(Cl)c(F)c1)c1ccnc(Nc2ccnn2C)n1.
What is the InChIKey of (2E)-N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-[(2S)-2-[8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenylethyl]peroxyethyl]-N-methyl-3-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]penta-2,4-dienamide?
The InChIKey is BPVGVWJKVOGQRB-LQNLVVNISA-N. The full InChI is InChI=1S/C47H48ClF2N11O5/c1-4-29(37-13-16-52-47(55-37)57-43-15-18-53-59(43)3)23-44(63)58(2)40(31-11-12-34(48)35(49)21-31)27-65-66-28-41(30-9-6-5-7-10-30)61-20-8-19-60-26-32(22-39(60)45(61)64)38-14-17-51-46(56-38)54-33-24-36(50)42(62)25-33/h4-7,9-18,21-23,26,33,36,40-42,62H,1,8,19-20,24-25,27-28H2,2-3H3,(H,51,54,56)(H,52,55,57)/b29-23+/t33-,36-,40+,41+,42-/m0/s1.
What are the key properties of (2E)-N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-[(2S)-2-[8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenylethyl]peroxyethyl]-N-methyl-3-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]penta-2,4-dienamide?
(2E)-N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-[(2S)-2-[8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenylethyl]peroxyethyl]-N-methyl-3-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]penta-2,4-dienamide has a molecular weight of 920.42 g/mol, XLogP of 7.28, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-[(2S)-2-[8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-1-oxo-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-2-phenylethyl]peroxyethyl]-N-methyl-3-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]penta-2,4-dienamide is sourced from PubChem (CID 138728837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).