N-[[2-[6-[2-(pyrrolidin-3-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]carbamothioyl]acetamide

C24H24F3N7O2S — CID 143282095

IUPACN-[[2-[6-[2-(pyrrolidin-3-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1ccccc1Oc1cc(-c2ccc(C(F)(F)F)nc2NCC2CCNC2)ncn1
InChIInChI=1S/C24H24F3N7O2S/c1-14(35)32-23(37)33-17-4-2-3-5-19(17)36-21-10-18(30-13-31-21)16-6-7-20(24(25,26)27)34-22(16)29-12-15-8-9-28-11-15/h2-7,10,13,15,28H,8-9,11-12H2,1H3,(H,29,34)(H2,32,33,35,37)
InChIKeyIVOVCFPZSOYUCK-UHFFFAOYSA-N
MW531.56 g/mol
LogP4.20
Rot. Bonds7

About N-[[2-[6-[2-(pyrrolidin-3-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]carbamothioyl]acetamide

N-[[2-[6-[2-(pyrrolidin-3-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]carbamothioyl]acetamide (PubChem CID 143282095) has the molecular formula C24H24F3N7O2S and a molecular weight of 531.56 g/mol. Its IUPAC name is N-[[2-[6-[2-(pyrrolidin-3-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]carbamothioyl]acetamide.

Molecular Properties

Compound NameN-[[2-[6-[2-(pyrrolidin-3-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]carbamothioyl]acetamide
PubChem CID143282095
Molecular FormulaC24H24F3N7O2S
Molecular Weight531.56 g/mol
Exact Mass531.17
IUPAC NameN-[[2-[6-[2-(pyrrolidin-3-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1ccccc1Oc1cc(-c2ccc(C(F)(F)F)nc2NCC2CCNC2)ncn1
InChIInChI=1S/C24H24F3N7O2S/c1-14(35)32-23(37)33-17-4-2-3-5-19(17)36-21-10-18(30-13-31-21)16-6-7-20(24(25,26)27)34-22(16)29-12-15-8-9-28-11-15/h2-7,10,13,15,28H,8-9,11-12H2,1H3,(H,29,34)(H2,32,33,35,37)
InChIKeyIVOVCFPZSOYUCK-UHFFFAOYSA-N
XLogP4.20
TPSA113.09 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.56
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[6-[2-(pyrrolidin-3-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]carbamothioyl]acetamide?
The IUPAC name of N-[[2-[6-[2-(pyrrolidin-3-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]carbamothioyl]acetamide (CID 143282095) is N-[[2-[6-[2-(pyrrolidin-3-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]carbamothioyl]acetamide.
What is the SMILES notation for N-[[2-[6-[2-(pyrrolidin-3-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]carbamothioyl]acetamide?
The canonical SMILES for N-[[2-[6-[2-(pyrrolidin-3-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]carbamothioyl]acetamide is CC(=O)NC(=S)Nc1ccccc1Oc1cc(-c2ccc(C(F)(F)F)nc2NCC2CCNC2)ncn1.
What is the InChIKey of N-[[2-[6-[2-(pyrrolidin-3-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]carbamothioyl]acetamide?
The InChIKey is IVOVCFPZSOYUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7O2S/c1-14(35)32-23(37)33-17-4-2-3-5-19(17)36-21-10-18(30-13-31-21)16-6-7-20(24(25,26)27)34-22(16)29-12-15-8-9-28-11-15/h2-7,10,13,15,28H,8-9,11-12H2,1H3,(H,29,34)(H2,32,33,35,37).
What are the key properties of N-[[2-[6-[2-(pyrrolidin-3-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]carbamothioyl]acetamide?
N-[[2-[6-[2-(pyrrolidin-3-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]carbamothioyl]acetamide has a molecular weight of 531.56 g/mol, XLogP of 4.20, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[6-[2-(pyrrolidin-3-ylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]carbamothioyl]acetamide is sourced from PubChem (CID 143282095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).