tert-butyl 4-[3-[6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]propyl]piperazine-1-carboxylate

C30H35ClF3N7O4S — CID 149446152

IUPACtert-butyl 4-[3-[6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]propyl]piperazine-1-carboxylate
SMILESCC(CC(=O)c1cc(CCCN2CCN(C(=O)OC(C)(C)C)CC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C30H35ClF3N7O4S/c1-18(27-36-16-24(46-27)26(43)39-25-14-20(30(32,33)34)21(31)15-35-25)12-23(42)22-13-19(37-17-38-22)6-5-7-40-8-10-41(11-9-40)28(44)45-29(2,3)4/h13-18H,5-12H2,1-4H3,(H,35,39,43)
InChIKeyYWSOGQCXWLGWHX-UHFFFAOYSA-N
MW682.17 g/mol
LogP6.11
Rot. Bonds10

About tert-butyl 4-[3-[6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]propyl]piperazine-1-carboxylate (PubChem CID 149446152) has the molecular formula C30H35ClF3N7O4S and a molecular weight of 682.17 g/mol. Its IUPAC name is tert-butyl 4-[3-[6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]propyl]piperazine-1-carboxylate
PubChem CID149446152
Molecular FormulaC30H35ClF3N7O4S
Molecular Weight682.17 g/mol
Exact Mass681.21
IUPAC Nametert-butyl 4-[3-[6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]propyl]piperazine-1-carboxylate
SMILESCC(CC(=O)c1cc(CCCN2CCN(C(=O)OC(C)(C)C)CC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C30H35ClF3N7O4S/c1-18(27-36-16-24(46-27)26(43)39-25-14-20(30(32,33)34)21(31)15-35-25)12-23(42)22-13-19(37-17-38-22)6-5-7-40-8-10-41(11-9-40)28(44)45-29(2,3)4/h13-18H,5-12H2,1-4H3,(H,35,39,43)
InChIKeyYWSOGQCXWLGWHX-UHFFFAOYSA-N
XLogP6.11
TPSA130.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.17
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[3-[6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]propyl]piperazine-1-carboxylate with MolForge

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Related Compounds

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2-[(1R)-1-[(6-amino-5-chloropyrimidine-4-carbonyl)amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide;1-N-[4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide
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N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[(1R)-1-[(6-methyl-8-oxo-7,9-dihydro-5H-pyrimido[4,5-e][1,4]diazepine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 25152613
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N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-2-[(1R)-1-[[7-methyl-6-(3-morpholin-4-ylpropyl)pyrrolo[2,3-d]pyrimidine-4-carbonyl]amino]ethyl]-1,3-thiazole-5-carboxamide
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2-[(1R)-1-[[5-chloro-6-(methylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxamide
CID 25159344
2-[1-[[5-chloro-6-(ethylamino)pyrimidine-4-carbonyl]amino]ethyl]-N-[5-chloro-4-(trifluoromethyl)pyridin-2-yl]-1,3-thiazole-5-carboxamide
CID 25159345
2-[[(5-chloro-6-piperidin-1-ylpyrimidine-4-carbonyl)amino]methyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]propyl]piperazine-1-carboxylate (CID 149446152) is tert-butyl 4-[3-[6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]propyl]piperazine-1-carboxylate is CC(CC(=O)c1cc(CCCN2CCN(C(=O)OC(C)(C)C)CC2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.
What is the InChIKey of tert-butyl 4-[3-[6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]propyl]piperazine-1-carboxylate?
The InChIKey is YWSOGQCXWLGWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClF3N7O4S/c1-18(27-36-16-24(46-27)26(43)39-25-14-20(30(32,33)34)21(31)15-35-25)12-23(42)22-13-19(37-17-38-22)6-5-7-40-8-10-41(11-9-40)28(44)45-29(2,3)4/h13-18H,5-12H2,1-4H3,(H,35,39,43).
What are the key properties of tert-butyl 4-[3-[6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]propyl]piperazine-1-carboxylate has a molecular weight of 682.17 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[6-[3-[5-[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]carbamoyl]-1,3-thiazol-2-yl]butanoyl]pyrimidin-4-yl]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 149446152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).