1-propan-2-yl-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide

C22H21F3N6OS — CID 46841877

IUPAC1-propan-2-yl-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide
SMILESCC(NC(=O)c1cc2c(cn1)ncn2C(C)C)c1cnc(Nc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C22H21F3N6OS/c1-12(2)31-11-28-17-9-26-16(8-18(17)31)20(32)29-13(3)19-10-27-21(33-19)30-15-6-4-14(5-7-15)22(23,24)25/h4-13H,1-3H3,(H,27,30)(H,29,32)
InChIKeySIFHDSUNEFOZCM-UHFFFAOYSA-N
MW474.51 g/mol
LogP5.72
Rot. Bonds6

About 1-propan-2-yl-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide

1-propan-2-yl-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide (PubChem CID 46841877) has the molecular formula C22H21F3N6OS and a molecular weight of 474.51 g/mol. Its IUPAC name is 1-propan-2-yl-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide.

Molecular Properties

Compound Name1-propan-2-yl-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide
PubChem CID46841877
Molecular FormulaC22H21F3N6OS
Molecular Weight474.51 g/mol
Exact Mass474.14
IUPAC Name1-propan-2-yl-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide
SMILESCC(NC(=O)c1cc2c(cn1)ncn2C(C)C)c1cnc(Nc2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C22H21F3N6OS/c1-12(2)31-11-28-17-9-26-16(8-18(17)31)20(32)29-13(3)19-10-27-21(33-19)30-15-6-4-14(5-7-15)22(23,24)25/h4-13H,1-3H3,(H,27,30)(H,29,32)
InChIKeySIFHDSUNEFOZCM-UHFFFAOYSA-N
XLogP5.72
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide?
The IUPAC name of 1-propan-2-yl-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide (CID 46841877) is 1-propan-2-yl-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide.
What is the SMILES notation for 1-propan-2-yl-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide?
The canonical SMILES for 1-propan-2-yl-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide is CC(NC(=O)c1cc2c(cn1)ncn2C(C)C)c1cnc(Nc2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of 1-propan-2-yl-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide?
The InChIKey is SIFHDSUNEFOZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6OS/c1-12(2)31-11-28-17-9-26-16(8-18(17)31)20(32)29-13(3)19-10-27-21(33-19)30-15-6-4-14(5-7-15)22(23,24)25/h4-13H,1-3H3,(H,27,30)(H,29,32).
What are the key properties of 1-propan-2-yl-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide?
1-propan-2-yl-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide has a molecular weight of 474.51 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-N-[1-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide is sourced from PubChem (CID 46841877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).