N-[2-[4,4-difluoro-2-[[2-oxo-3-[[[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]chromen-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

C52H44F2N10O7 — CID 170712373

About N-[2-[4,4-difluoro-2-[[2-oxo-3-[[[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]chromen-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide

N-[2-[4,4-difluoro-2-[[2-oxo-3-[[[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]chromen-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (PubChem CID 170712373) has the molecular formula C52H44F2N10O7 and a molecular weight of 958.98 g/mol. Its IUPAC name is N-[2-[4,4-difluoro-2-[[2-oxo-3-[[[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]chromen-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4,4-difluoro-2-[[2-oxo-3-[[[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]chromen-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
• PubChem CID: 170712373
• Molecular Formula: C52H44F2N10O7
• Molecular Weight: 958.98 g/mol
• Exact Mass: 958.34
• IUPAC Name: N-[2-[4,4-difluoro-2-[[2-oxo-3-[[[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]chromen-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(NCc4cc5ccc(NC(=O)C6CC(F)(F)CN6C(=O)CNC(=O)c6ccnc7ccccc67)cc5oc4=O)ncnc32)C1
• InChI: InChI=1S/C52H44F2N10O7/c1-2-43(65)62-22-8-9-35(28-62)64-48-45(46(61-64)31-15-18-37(19-16-31)70-36-10-4-3-5-11-36)47(58-30-59-48)56-26-33-23-32-14-17-34(24-42(32)71-51(33)69)60-50(68)41-25-52(53,54)29-63(41)44(66)27-57-49(67)39-20-21-55-40-13-7-6-12-38(39)40/h2-7,10-21,23-24,30,35,41H,1,8-9,22,25-29H2,(H,57,67)(H,60,68)(H,56,58,59)/t35-,41?/m1/s1
• InChIKey: FBRNGEFDRRJZTQ-JENSWOFYSA-N
• XLogP: 7.51
• TPSA: 206.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	958.98
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4,4-difluoro-2-[[2-oxo-3-[[[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]chromen-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?

The IUPAC name of N-[2-[4,4-difluoro-2-[[2-oxo-3-[[[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]chromen-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide (CID 170712373) is N-[2-[4,4-difluoro-2-[[2-oxo-3-[[[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]chromen-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide.

What is the SMILES notation for N-[2-[4,4-difluoro-2-[[2-oxo-3-[[[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]chromen-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?

The canonical SMILES for N-[2-[4,4-difluoro-2-[[2-oxo-3-[[[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]chromen-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(NCc4cc5ccc(NC(=O)C6CC(F)(F)CN6C(=O)CNC(=O)c6ccnc7ccccc67)cc5oc4=O)ncnc32)C1.

What is the InChIKey of N-[2-[4,4-difluoro-2-[[2-oxo-3-[[[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]chromen-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?

The InChIKey is FBRNGEFDRRJZTQ-JENSWOFYSA-N. The full InChI is InChI=1S/C52H44F2N10O7/c1-2-43(65)62-22-8-9-35(28-62)64-48-45(46(61-64)31-15-18-37(19-16-31)70-36-10-4-3-5-11-36)47(58-30-59-48)56-26-33-23-32-14-17-34(24-42(32)71-51(33)69)60-50(68)41-25-52(53,54)29-63(41)44(66)27-57-49(67)39-20-21-55-40-13-7-6-12-38(39)40/h2-7,10-21,23-24,30,35,41H,1,8-9,22,25-29H2,(H,57,67)(H,60,68)(H,56,58,59)/t35-,41?/m1/s1.

What are the key properties of N-[2-[4,4-difluoro-2-[[2-oxo-3-[[[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]chromen-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide?

N-[2-[4,4-difluoro-2-[[2-oxo-3-[[[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]chromen-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide has a molecular weight of 958.98 g/mol, XLogP of 7.51, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4,4-difluoro-2-[[2-oxo-3-[[[3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]chromen-7-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide is sourced from PubChem (CID 170712373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).