2-[3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile

C34H37F2N9O5 — CID 138576870

IUPAC2-[3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
SMILESCOc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)[C@@H]5CCC(=O)N5)CC4(F)F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C34H37F2N9O5/c1-48-31-26(44-14-12-43(13-15-44)23-18-49-19-23)4-6-29(41-31)42-33-38-10-8-24(40-33)21-2-5-27(22(16-21)17-37)50-28-9-11-45(20-34(28,35)36)32(47)25-3-7-30(46)39-25/h2,4-6,8,10,16,23,25,28H,3,7,9,11-15,18-20H2,1H3,(H,39,46)(H,38,40,41,42)/t25-,28?/m0/s1
InChIKeySSFMNEKZHXDLTP-ALLRNTDFSA-N
MW689.72 g/mol
LogP2.58
Rot. Bonds9

About 2-[3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile

2-[3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 138576870) has the molecular formula C34H37F2N9O5 and a molecular weight of 689.72 g/mol. Its IUPAC name is 2-[3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
PubChem CID138576870
Molecular FormulaC34H37F2N9O5
Molecular Weight689.72 g/mol
Exact Mass689.29
IUPAC Name2-[3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
SMILESCOc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)[C@@H]5CCC(=O)N5)CC4(F)F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1
InChIInChI=1S/C34H37F2N9O5/c1-48-31-26(44-14-12-43(13-15-44)23-18-49-19-23)4-6-29(41-31)42-33-38-10-8-24(40-33)21-2-5-27(22(16-21)17-37)50-28-9-11-45(20-34(28,35)36)32(47)25-3-7-30(46)39-25/h2,4-6,8,10,16,23,25,28H,3,7,9,11-15,18-20H2,1H3,(H,39,46)(H,38,40,41,42)/t25-,28?/m0/s1
InChIKeySSFMNEKZHXDLTP-ALLRNTDFSA-N
XLogP2.58
TPSA158.07 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.72
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-[3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (CID 138576870) is 2-[3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-[3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-[3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is COc1nc(Nc2nccc(-c3ccc(OC4CCN(C(=O)[C@@H]5CCC(=O)N5)CC4(F)F)c(C#N)c3)n2)ccc1N1CCN(C2COC2)CC1.
What is the InChIKey of 2-[3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
The InChIKey is SSFMNEKZHXDLTP-ALLRNTDFSA-N. The full InChI is InChI=1S/C34H37F2N9O5/c1-48-31-26(44-14-12-43(13-15-44)23-18-49-19-23)4-6-29(41-31)42-33-38-10-8-24(40-33)21-2-5-27(22(16-21)17-37)50-28-9-11-45(20-34(28,35)36)32(47)25-3-7-30(46)39-25/h2,4-6,8,10,16,23,25,28H,3,7,9,11-15,18-20H2,1H3,(H,39,46)(H,38,40,41,42)/t25-,28?/m0/s1.
What are the key properties of 2-[3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?
2-[3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 689.72 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-difluoro-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[2-[[6-methoxy-5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 138576870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).