N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide

C22H15F6N5OS — CID 147340712

IUPACN-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
SMILESC[C@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2cnc(-c3ccccn3)s2)cn1
InChIInChI=1S/C22H15F6N5OS/c1-12(15-6-5-13(21(23,24)25)8-16(15)22(26,27)28)33-11-14(9-31-33)32-19(34)18-10-30-20(35-18)17-4-2-3-7-29-17/h2-12H,1H3,(H,32,34)/t12-/m1/s1
InChIKeyDDKRNFYQQFFOTN-GFCCVEGCSA-N
MW511.45 g/mol
LogP6.30
Rot. Bonds5

About N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide

N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide (PubChem CID 147340712) has the molecular formula C22H15F6N5OS and a molecular weight of 511.45 g/mol. Its IUPAC name is N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
PubChem CID147340712
Molecular FormulaC22H15F6N5OS
Molecular Weight511.45 g/mol
Exact Mass511.09
IUPAC NameN-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
SMILESC[C@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2cnc(-c3ccccn3)s2)cn1
InChIInChI=1S/C22H15F6N5OS/c1-12(15-6-5-13(21(23,24)25)8-16(15)22(26,27)28)33-11-14(9-31-33)32-19(34)18-10-30-20(35-18)17-4-2-3-7-29-17/h2-12H,1H3,(H,32,34)/t12-/m1/s1
InChIKeyDDKRNFYQQFFOTN-GFCCVEGCSA-N
XLogP6.30
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.45
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide (CID 147340712) is N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide is C[C@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2cnc(-c3ccccn3)s2)cn1.
What is the InChIKey of N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide?
The InChIKey is DDKRNFYQQFFOTN-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H15F6N5OS/c1-12(15-6-5-13(21(23,24)25)8-16(15)22(26,27)28)33-11-14(9-31-33)32-19(34)18-10-30-20(35-18)17-4-2-3-7-29-17/h2-12H,1H3,(H,32,34)/t12-/m1/s1.
What are the key properties of N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide?
N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide has a molecular weight of 511.45 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 147340712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).