1-[2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-N,N-dimethylpiperidine-4-carboxamide

C32H36F2N8O6S2 — CID 134363346

IUPAC1-[2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)C(C)(C)c3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCC(C(=O)N(C)C)CC1
InChIInChI=1S/C32H36F2N8O6S2/c1-18-16-25(39-38-18)35-28-27(48-6)29(41-14-12-19(13-15-41)30(43)40(4)5)37-31(36-28)49-24-11-10-20(17-22(24)33)50(46,47)32(2,3)21-8-7-9-23(26(21)34)42(44)45/h7-11,16-17,19H,12-15H2,1-6H3,(H2,35,36,37,38,39)
InChIKeyRQZOPUOITXYDPX-UHFFFAOYSA-N
MW730.82 g/mol
LogP5.61
Rot. Bonds11

About 1-[2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-N,N-dimethylpiperidine-4-carboxamide

1-[2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-N,N-dimethylpiperidine-4-carboxamide (PubChem CID 134363346) has the molecular formula C32H36F2N8O6S2 and a molecular weight of 730.82 g/mol. Its IUPAC name is 1-[2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-N,N-dimethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-N,N-dimethylpiperidine-4-carboxamide
PubChem CID134363346
Molecular FormulaC32H36F2N8O6S2
Molecular Weight730.82 g/mol
Exact Mass730.22
IUPAC Name1-[2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)C(C)(C)c3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCC(C(=O)N(C)C)CC1
InChIInChI=1S/C32H36F2N8O6S2/c1-18-16-25(39-38-18)35-28-27(48-6)29(41-14-12-19(13-15-41)30(43)40(4)5)37-31(36-28)49-24-11-10-20(17-22(24)33)50(46,47)32(2,3)21-8-7-9-23(26(21)34)42(44)45/h7-11,16-17,19H,12-15H2,1-6H3,(H2,35,36,37,38,39)
InChIKeyRQZOPUOITXYDPX-UHFFFAOYSA-N
XLogP5.61
TPSA176.55 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.82
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-N,N-dimethylpiperidine-4-carboxamide?
The IUPAC name of 1-[2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-N,N-dimethylpiperidine-4-carboxamide (CID 134363346) is 1-[2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-N,N-dimethylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-N,N-dimethylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-N,N-dimethylpiperidine-4-carboxamide is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)C(C)(C)c3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCC(C(=O)N(C)C)CC1.
What is the InChIKey of 1-[2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-N,N-dimethylpiperidine-4-carboxamide?
The InChIKey is RQZOPUOITXYDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N8O6S2/c1-18-16-25(39-38-18)35-28-27(48-6)29(41-14-12-19(13-15-41)30(43)40(4)5)37-31(36-28)49-24-11-10-20(17-22(24)33)50(46,47)32(2,3)21-8-7-9-23(26(21)34)42(44)45/h7-11,16-17,19H,12-15H2,1-6H3,(H2,35,36,37,38,39).
What are the key properties of 1-[2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-N,N-dimethylpiperidine-4-carboxamide?
1-[2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-N,N-dimethylpiperidine-4-carboxamide has a molecular weight of 730.82 g/mol, XLogP of 5.61, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]-N,N-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 134363346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).