2-[(1S)-2-[(3R)-3-(4-chloro-3-fluorophenyl)-3-[4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxo-1-pyridinyl]propyl]peroxy-1-phenylethyl]-8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one

C47H46ClF2N11O5 — CID 138728239

IUPAC2-[(1S)-2-[(3R)-3-(4-chloro-3-fluorophenyl)-3-[4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxo-1-pyridinyl]propyl]peroxy-1-phenylethyl]-8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
SMILESCn1nccc1Nc1nccc(-c2ccn([C@H](CCOOC[C@H](c3ccccc3)N3CCCn4cc(-c5ccnc(N[C@@H]6C[C@H](O)[C@@H](F)C6)n5)cc4C3=O)c3ccc(Cl)c(F)c3)c(=O)c2)n1
InChIInChI=1S/C47H46ClF2N11O5/c1-58-43(12-17-53-58)57-47-52-15-10-37(55-47)30-13-20-60(44(63)24-30)39(31-8-9-34(48)35(49)22-31)14-21-65-66-28-41(29-6-3-2-4-7-29)61-19-5-18-59-27-32(23-40(59)45(61)64)38-11-16-51-46(56-38)54-33-25-36(50)42(62)26-33/h2-4,6-13,15-17,20,22-24,27,33,36,39,41-42,62H,5,14,18-19,21,25-26,28H2,1H3,(H,51,54,56)(H,52,55,57)/t33-,36-,39+,41+,42-/m0/s1
InChIKeyBLYVYBHTTYSDNI-OLVRJYIXSA-N
MW918.41 g/mol
LogP7.32
Rot. Bonds16

About 2-[(1S)-2-[(3R)-3-(4-chloro-3-fluorophenyl)-3-[4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxo-1-pyridinyl]propyl]peroxy-1-phenylethyl]-8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one

2-[(1S)-2-[(3R)-3-(4-chloro-3-fluorophenyl)-3-[4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxo-1-pyridinyl]propyl]peroxy-1-phenylethyl]-8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one (PubChem CID 138728239) has the molecular formula C47H46ClF2N11O5 and a molecular weight of 918.41 g/mol. Its IUPAC name is 2-[(1S)-2-[(3R)-3-(4-chloro-3-fluorophenyl)-3-[4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxo-1-pyridinyl]propyl]peroxy-1-phenylethyl]-8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one.

Molecular Properties

Compound Name2-[(1S)-2-[(3R)-3-(4-chloro-3-fluorophenyl)-3-[4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxo-1-pyridinyl]propyl]peroxy-1-phenylethyl]-8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
PubChem CID138728239
Molecular FormulaC47H46ClF2N11O5
Molecular Weight918.41 g/mol
Exact Mass917.33
IUPAC Name2-[(1S)-2-[(3R)-3-(4-chloro-3-fluorophenyl)-3-[4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxo-1-pyridinyl]propyl]peroxy-1-phenylethyl]-8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one
SMILESCn1nccc1Nc1nccc(-c2ccn([C@H](CCOOC[C@H](c3ccccc3)N3CCCn4cc(-c5ccnc(N[C@@H]6C[C@H](O)[C@@H](F)C6)n5)cc4C3=O)c3ccc(Cl)c(F)c3)c(=O)c2)n1
InChIInChI=1S/C47H46ClF2N11O5/c1-58-43(12-17-53-58)57-47-52-15-10-37(55-47)30-13-20-60(44(63)24-30)39(31-8-9-34(48)35(49)22-31)14-21-65-66-28-41(29-6-3-2-4-7-29)61-19-5-18-59-27-32(23-40(59)45(61)64)38-11-16-51-46(56-38)54-33-25-36(50)42(62)26-33/h2-4,6-13,15-17,20,22-24,27,33,36,39,41-42,62H,5,14,18-19,21,25-26,28H2,1H3,(H,51,54,56)(H,52,55,57)/t33-,36-,39+,41+,42-/m0/s1
InChIKeyBLYVYBHTTYSDNI-OLVRJYIXSA-N
XLogP7.32
TPSA179.37 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.41
LogP ≤ 57.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[(1S)-2-[(3R)-3-(4-chloro-3-fluorophenyl)-3-[4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxo-1-pyridinyl]propyl]peroxy-1-phenylethyl]-8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-[(3R)-3-(4-chloro-3-fluorophenyl)-3-[4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxo-1-pyridinyl]propyl]peroxy-1-phenylethyl]-8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one?
The IUPAC name of 2-[(1S)-2-[(3R)-3-(4-chloro-3-fluorophenyl)-3-[4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxo-1-pyridinyl]propyl]peroxy-1-phenylethyl]-8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one (CID 138728239) is 2-[(1S)-2-[(3R)-3-(4-chloro-3-fluorophenyl)-3-[4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxo-1-pyridinyl]propyl]peroxy-1-phenylethyl]-8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one.
What is the SMILES notation for 2-[(1S)-2-[(3R)-3-(4-chloro-3-fluorophenyl)-3-[4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxo-1-pyridinyl]propyl]peroxy-1-phenylethyl]-8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one?
The canonical SMILES for 2-[(1S)-2-[(3R)-3-(4-chloro-3-fluorophenyl)-3-[4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxo-1-pyridinyl]propyl]peroxy-1-phenylethyl]-8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one is Cn1nccc1Nc1nccc(-c2ccn([C@H](CCOOC[C@H](c3ccccc3)N3CCCn4cc(-c5ccnc(N[C@@H]6C[C@H](O)[C@@H](F)C6)n5)cc4C3=O)c3ccc(Cl)c(F)c3)c(=O)c2)n1.
What is the InChIKey of 2-[(1S)-2-[(3R)-3-(4-chloro-3-fluorophenyl)-3-[4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxo-1-pyridinyl]propyl]peroxy-1-phenylethyl]-8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one?
The InChIKey is BLYVYBHTTYSDNI-OLVRJYIXSA-N. The full InChI is InChI=1S/C47H46ClF2N11O5/c1-58-43(12-17-53-58)57-47-52-15-10-37(55-47)30-13-20-60(44(63)24-30)39(31-8-9-34(48)35(49)22-31)14-21-65-66-28-41(29-6-3-2-4-7-29)61-19-5-18-59-27-32(23-40(59)45(61)64)38-11-16-51-46(56-38)54-33-25-36(50)42(62)26-33/h2-4,6-13,15-17,20,22-24,27,33,36,39,41-42,62H,5,14,18-19,21,25-26,28H2,1H3,(H,51,54,56)(H,52,55,57)/t33-,36-,39+,41+,42-/m0/s1.
What are the key properties of 2-[(1S)-2-[(3R)-3-(4-chloro-3-fluorophenyl)-3-[4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxo-1-pyridinyl]propyl]peroxy-1-phenylethyl]-8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one?
2-[(1S)-2-[(3R)-3-(4-chloro-3-fluorophenyl)-3-[4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxo-1-pyridinyl]propyl]peroxy-1-phenylethyl]-8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one has a molecular weight of 918.41 g/mol, XLogP of 7.32, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-[(3R)-3-(4-chloro-3-fluorophenyl)-3-[4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-oxo-1-pyridinyl]propyl]peroxy-1-phenylethyl]-8-[2-[[(1R,3S,4S)-3-fluoro-4-hydroxycyclopentyl]amino]pyrimidin-4-yl]-4,5-dihydro-3H-pyrrolo[1,2-a][1,4]diazepin-1-one is sourced from PubChem (CID 138728239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).