5-chloro-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide

C19H14ClF3N6OS — CID 25152615

IUPAC5-chloro-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1ncnc2[nH]cc(Cl)c12)c1cnc(Nc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C19H14ClF3N6OS/c1-9(28-17(30)15-14-12(20)6-24-16(14)27-8-26-15)13-7-25-18(31-13)29-11-4-2-10(3-5-11)19(21,22)23/h2-9H,1H3,(H,25,29)(H,28,30)(H,24,26,27)
InChIKeyMTPXQMZCVQTLAD-UHFFFAOYSA-N
MW466.88 g/mol
LogP5.32
Rot. Bonds5

About 5-chloro-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide

5-chloro-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide (PubChem CID 25152615) has the molecular formula C19H14ClF3N6OS and a molecular weight of 466.88 g/mol. Its IUPAC name is 5-chloro-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
PubChem CID25152615
Molecular FormulaC19H14ClF3N6OS
Molecular Weight466.88 g/mol
Exact Mass466.06
IUPAC Name5-chloro-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
SMILESCC(NC(=O)c1ncnc2[nH]cc(Cl)c12)c1cnc(Nc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C19H14ClF3N6OS/c1-9(28-17(30)15-14-12(20)6-24-16(14)27-8-26-15)13-7-25-18(31-13)29-11-4-2-10(3-5-11)19(21,22)23/h2-9H,1H3,(H,25,29)(H,28,30)(H,24,26,27)
InChIKeyMTPXQMZCVQTLAD-UHFFFAOYSA-N
XLogP5.32
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.88
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide (CID 25152615) is 5-chloro-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide is CC(NC(=O)c1ncnc2[nH]cc(Cl)c12)c1cnc(Nc2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of 5-chloro-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
The InChIKey is MTPXQMZCVQTLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N6OS/c1-9(28-17(30)15-14-12(20)6-24-16(14)27-8-26-15)13-7-25-18(31-13)29-11-4-2-10(3-5-11)19(21,22)23/h2-9H,1H3,(H,25,29)(H,28,30)(H,24,26,27).
What are the key properties of 5-chloro-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide?
5-chloro-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide has a molecular weight of 466.88 g/mol, XLogP of 5.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 25152615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).