(3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-[3-(iodomethyl)-5-(trifluoromethyl)anilino]piperidin-2-one

C28H35F4IN8O2 — CID 168786088

IUPAC(3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-[3-(iodomethyl)-5-(trifluoromethyl)anilino]piperidin-2-one
SMILESCN1CCN(C(=O)[C@@H]2CCN(c3ncnc(N)c3F)C[C@H]2N2CCC[C@@H](Nc3cc(CI)cc(C(F)(F)F)c3)C2=O)CC1
InChIInChI=1S/C28H35F4IN8O2/c1-38-7-9-39(10-8-38)26(42)20-4-6-40(25-23(29)24(34)35-16-36-25)15-22(20)41-5-2-3-21(27(41)43)37-19-12-17(14-33)11-18(13-19)28(30,31)32/h11-13,16,20-22,37H,2-10,14-15H2,1H3,(H2,34,35,36)/t20-,21-,22-/m1/s1
InChIKeyACZTXKLGAOFNNJ-YPAWHYETSA-N
MW718.54 g/mol
LogP3.22
Rot. Bonds6

About (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-[3-(iodomethyl)-5-(trifluoromethyl)anilino]piperidin-2-one

(3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-[3-(iodomethyl)-5-(trifluoromethyl)anilino]piperidin-2-one (PubChem CID 168786088) has the molecular formula C28H35F4IN8O2 and a molecular weight of 718.54 g/mol. Its IUPAC name is (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-[3-(iodomethyl)-5-(trifluoromethyl)anilino]piperidin-2-one.

Molecular Properties

Compound Name(3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-[3-(iodomethyl)-5-(trifluoromethyl)anilino]piperidin-2-one
PubChem CID168786088
Molecular FormulaC28H35F4IN8O2
Molecular Weight718.54 g/mol
Exact Mass718.19
IUPAC Name(3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-[3-(iodomethyl)-5-(trifluoromethyl)anilino]piperidin-2-one
SMILESCN1CCN(C(=O)[C@@H]2CCN(c3ncnc(N)c3F)C[C@H]2N2CCC[C@@H](Nc3cc(CI)cc(C(F)(F)F)c3)C2=O)CC1
InChIInChI=1S/C28H35F4IN8O2/c1-38-7-9-39(10-8-38)26(42)20-4-6-40(25-23(29)24(34)35-16-36-25)15-22(20)41-5-2-3-21(27(41)43)37-19-12-17(14-33)11-18(13-19)28(30,31)32/h11-13,16,20-22,37H,2-10,14-15H2,1H3,(H2,34,35,36)/t20-,21-,22-/m1/s1
InChIKeyACZTXKLGAOFNNJ-YPAWHYETSA-N
XLogP3.22
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.54
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-[3-(iodomethyl)-5-(trifluoromethyl)anilino]piperidin-2-one?
The IUPAC name of (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-[3-(iodomethyl)-5-(trifluoromethyl)anilino]piperidin-2-one (CID 168786088) is (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-[3-(iodomethyl)-5-(trifluoromethyl)anilino]piperidin-2-one.
What is the SMILES notation for (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-[3-(iodomethyl)-5-(trifluoromethyl)anilino]piperidin-2-one?
The canonical SMILES for (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-[3-(iodomethyl)-5-(trifluoromethyl)anilino]piperidin-2-one is CN1CCN(C(=O)[C@@H]2CCN(c3ncnc(N)c3F)C[C@H]2N2CCC[C@@H](Nc3cc(CI)cc(C(F)(F)F)c3)C2=O)CC1.
What is the InChIKey of (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-[3-(iodomethyl)-5-(trifluoromethyl)anilino]piperidin-2-one?
The InChIKey is ACZTXKLGAOFNNJ-YPAWHYETSA-N. The full InChI is InChI=1S/C28H35F4IN8O2/c1-38-7-9-39(10-8-38)26(42)20-4-6-40(25-23(29)24(34)35-16-36-25)15-22(20)41-5-2-3-21(27(41)43)37-19-12-17(14-33)11-18(13-19)28(30,31)32/h11-13,16,20-22,37H,2-10,14-15H2,1H3,(H2,34,35,36)/t20-,21-,22-/m1/s1.
What are the key properties of (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-[3-(iodomethyl)-5-(trifluoromethyl)anilino]piperidin-2-one?
(3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-[3-(iodomethyl)-5-(trifluoromethyl)anilino]piperidin-2-one has a molecular weight of 718.54 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3S,4R)-1-(6-amino-5-fluoropyrimidin-4-yl)-4-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]-3-[3-(iodomethyl)-5-(trifluoromethyl)anilino]piperidin-2-one is sourced from PubChem (CID 168786088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).