(3S)-3-(dimethylamino)-N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]pyrrolidine-1-carboxamide

C26H27F2N7O4S — CID 88542185

IUPAC(3S)-3-(dimethylamino)-N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]pyrrolidine-1-carboxamide
SMILESCN(C)[C@H]1CCN(C(=O)Nc2cc(Oc3ccc(N(S)C(=O)NC(=O)Cc4ccc(F)cc4)cc3F)ncn2)C1
InChIInChI=1S/C26H27F2N7O4S/c1-33(2)19-9-10-34(14-19)25(37)31-22-13-24(30-15-29-22)39-21-8-7-18(12-20(21)28)35(40)26(38)32-23(36)11-16-3-5-17(27)6-4-16/h3-8,12-13,15,19,40H,9-11,14H2,1-2H3,(H,32,36,38)(H,29,30,31,37)/t19-/m0/s1
InChIKeyBTEMZAZQHYOLAL-IBGZPJMESA-N
MW571.61 g/mol
LogP3.85
Rot. Bonds7

About (3S)-3-(dimethylamino)-N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]pyrrolidine-1-carboxamide

(3S)-3-(dimethylamino)-N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]pyrrolidine-1-carboxamide (PubChem CID 88542185) has the molecular formula C26H27F2N7O4S and a molecular weight of 571.61 g/mol. Its IUPAC name is (3S)-3-(dimethylamino)-N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-(dimethylamino)-N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]pyrrolidine-1-carboxamide
PubChem CID88542185
Molecular FormulaC26H27F2N7O4S
Molecular Weight571.61 g/mol
Exact Mass571.18
IUPAC Name(3S)-3-(dimethylamino)-N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]pyrrolidine-1-carboxamide
SMILESCN(C)[C@H]1CCN(C(=O)Nc2cc(Oc3ccc(N(S)C(=O)NC(=O)Cc4ccc(F)cc4)cc3F)ncn2)C1
InChIInChI=1S/C26H27F2N7O4S/c1-33(2)19-9-10-34(14-19)25(37)31-22-13-24(30-15-29-22)39-21-8-7-18(12-20(21)28)35(40)26(38)32-23(36)11-16-3-5-17(27)6-4-16/h3-8,12-13,15,19,40H,9-11,14H2,1-2H3,(H,32,36,38)(H,29,30,31,37)/t19-/m0/s1
InChIKeyBTEMZAZQHYOLAL-IBGZPJMESA-N
XLogP3.85
TPSA120.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.61
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(dimethylamino)-N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-(dimethylamino)-N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]pyrrolidine-1-carboxamide (CID 88542185) is (3S)-3-(dimethylamino)-N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-(dimethylamino)-N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-(dimethylamino)-N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]pyrrolidine-1-carboxamide is CN(C)[C@H]1CCN(C(=O)Nc2cc(Oc3ccc(N(S)C(=O)NC(=O)Cc4ccc(F)cc4)cc3F)ncn2)C1.
What is the InChIKey of (3S)-3-(dimethylamino)-N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]pyrrolidine-1-carboxamide?
The InChIKey is BTEMZAZQHYOLAL-IBGZPJMESA-N. The full InChI is InChI=1S/C26H27F2N7O4S/c1-33(2)19-9-10-34(14-19)25(37)31-22-13-24(30-15-29-22)39-21-8-7-18(12-20(21)28)35(40)26(38)32-23(36)11-16-3-5-17(27)6-4-16/h3-8,12-13,15,19,40H,9-11,14H2,1-2H3,(H,32,36,38)(H,29,30,31,37)/t19-/m0/s1.
What are the key properties of (3S)-3-(dimethylamino)-N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]pyrrolidine-1-carboxamide?
(3S)-3-(dimethylamino)-N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]pyrrolidine-1-carboxamide has a molecular weight of 571.61 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(dimethylamino)-N-[6-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamoyl-sulfanylamino]phenoxy]pyrimidin-4-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 88542185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).