(2S)-1-[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]acetyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4,4-difluoropyrrolidine-2-carboxamide

C48H55ClF2N11O7P — CID 163296771

IUPAC(2S)-1-[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]acetyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4,4-difluoropyrrolidine-2-carboxamide
SMILESCOc1cc(N2CCC(N3CCN(CC(=O)N4CC(F)(F)C[C@H]4C(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIInChI=1S/C48H55ClF2N11O7P/c1-69-39-23-30(11-12-35(39)55-47-52-25-33(49)43(57-47)53-36-8-4-5-10-40(36)70(2,3)68)59-17-15-29(16-18-59)60-21-19-58(20-22-60)27-42(64)62-28-48(50,51)24-38(62)45(66)54-34-9-6-7-31-32(34)26-61(46(31)67)37-13-14-41(63)56-44(37)65/h4-12,23,25,29,37-38H,13-22,24,26-28H2,1-3H3,(H,54,66)(H,56,63,65)(H2,52,53,55,57)/t37?,38-/m0/s1
InChIKeyKTTIIWLKFMCVSI-OALPUDEUSA-N
MW1002.46 g/mol
LogP5.10
Rot. Bonds13

About (2S)-1-[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]acetyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4,4-difluoropyrrolidine-2-carboxamide

(2S)-1-[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]acetyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4,4-difluoropyrrolidine-2-carboxamide (PubChem CID 163296771) has the molecular formula C48H55ClF2N11O7P and a molecular weight of 1002.46 g/mol. Its IUPAC name is (2S)-1-[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]acetyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4,4-difluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]acetyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4,4-difluoropyrrolidine-2-carboxamide
PubChem CID163296771
Molecular FormulaC48H55ClF2N11O7P
Molecular Weight1002.46 g/mol
Exact Mass1001.37
IUPAC Name(2S)-1-[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]acetyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4,4-difluoropyrrolidine-2-carboxamide
SMILESCOc1cc(N2CCC(N3CCN(CC(=O)N4CC(F)(F)C[C@H]4C(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIInChI=1S/C48H55ClF2N11O7P/c1-69-39-23-30(11-12-35(39)55-47-52-25-33(49)43(57-47)53-36-8-4-5-10-40(36)70(2,3)68)59-17-15-29(16-18-59)60-21-19-58(20-22-60)27-42(64)62-28-48(50,51)24-38(62)45(66)54-34-9-6-7-31-32(34)26-61(46(31)67)37-13-14-41(63)56-44(37)65/h4-12,23,25,29,37-38H,13-22,24,26-28H2,1-3H3,(H,54,66)(H,56,63,65)(H2,52,53,55,57)/t37?,38-/m0/s1
InChIKeyKTTIIWLKFMCVSI-OALPUDEUSA-N
XLogP5.10
TPSA201.75 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001002.46
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]acetyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4,4-difluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]acetyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4,4-difluoropyrrolidine-2-carboxamide (CID 163296771) is (2S)-1-[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]acetyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4,4-difluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]acetyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4,4-difluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]acetyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4,4-difluoropyrrolidine-2-carboxamide is COc1cc(N2CCC(N3CCN(CC(=O)N4CC(F)(F)C[C@H]4C(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.
What is the InChIKey of (2S)-1-[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]acetyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4,4-difluoropyrrolidine-2-carboxamide?
The InChIKey is KTTIIWLKFMCVSI-OALPUDEUSA-N. The full InChI is InChI=1S/C48H55ClF2N11O7P/c1-69-39-23-30(11-12-35(39)55-47-52-25-33(49)43(57-47)53-36-8-4-5-10-40(36)70(2,3)68)59-17-15-29(16-18-59)60-21-19-58(20-22-60)27-42(64)62-28-48(50,51)24-38(62)45(66)54-34-9-6-7-31-32(34)26-61(46(31)67)37-13-14-41(63)56-44(37)65/h4-12,23,25,29,37-38H,13-22,24,26-28H2,1-3H3,(H,54,66)(H,56,63,65)(H2,52,53,55,57)/t37?,38-/m0/s1.
What are the key properties of (2S)-1-[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]acetyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4,4-difluoropyrrolidine-2-carboxamide?
(2S)-1-[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]acetyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4,4-difluoropyrrolidine-2-carboxamide has a molecular weight of 1002.46 g/mol, XLogP of 5.10, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]acetyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4,4-difluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 163296771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).