(2S)-N-[1-ethyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-(4-fluorophenyl)-2-[methyl(1,3-thiazol-4-yl)amino]propanamide

C24H25FN6OS — CID 67497343

IUPAC(2S)-N-[1-ethyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-(4-fluorophenyl)-2-[methyl(1,3-thiazol-4-yl)amino]propanamide
SMILESCCn1nc(-c2ccnc(C)c2)cc1NC(=O)[C@H](Cc1ccc(F)cc1)N(C)c1cscn1
InChIInChI=1S/C24H25FN6OS/c1-4-31-22(13-20(29-31)18-9-10-26-16(2)11-18)28-24(32)21(30(3)23-14-33-15-27-23)12-17-5-7-19(25)8-6-17/h5-11,13-15,21H,4,12H2,1-3H3,(H,28,32)/t21-/m0/s1
InChIKeyVBXJQXDIAQXGGT-NRFANRHFSA-N
MW464.57 g/mol
LogP4.56
Rot. Bonds8

About (2S)-N-[1-ethyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-(4-fluorophenyl)-2-[methyl(1,3-thiazol-4-yl)amino]propanamide

(2S)-N-[1-ethyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-(4-fluorophenyl)-2-[methyl(1,3-thiazol-4-yl)amino]propanamide (PubChem CID 67497343) has the molecular formula C24H25FN6OS and a molecular weight of 464.57 g/mol. Its IUPAC name is (2S)-N-[1-ethyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-(4-fluorophenyl)-2-[methyl(1,3-thiazol-4-yl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[1-ethyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-(4-fluorophenyl)-2-[methyl(1,3-thiazol-4-yl)amino]propanamide
PubChem CID67497343
Molecular FormulaC24H25FN6OS
Molecular Weight464.57 g/mol
Exact Mass464.18
IUPAC Name(2S)-N-[1-ethyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-(4-fluorophenyl)-2-[methyl(1,3-thiazol-4-yl)amino]propanamide
SMILESCCn1nc(-c2ccnc(C)c2)cc1NC(=O)[C@H](Cc1ccc(F)cc1)N(C)c1cscn1
InChIInChI=1S/C24H25FN6OS/c1-4-31-22(13-20(29-31)18-9-10-26-16(2)11-18)28-24(32)21(30(3)23-14-33-15-27-23)12-17-5-7-19(25)8-6-17/h5-11,13-15,21H,4,12H2,1-3H3,(H,28,32)/t21-/m0/s1
InChIKeyVBXJQXDIAQXGGT-NRFANRHFSA-N
XLogP4.56
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-ethyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-(4-fluorophenyl)-2-[methyl(1,3-thiazol-4-yl)amino]propanamide?
The IUPAC name of (2S)-N-[1-ethyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-(4-fluorophenyl)-2-[methyl(1,3-thiazol-4-yl)amino]propanamide (CID 67497343) is (2S)-N-[1-ethyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-(4-fluorophenyl)-2-[methyl(1,3-thiazol-4-yl)amino]propanamide.
What is the SMILES notation for (2S)-N-[1-ethyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-(4-fluorophenyl)-2-[methyl(1,3-thiazol-4-yl)amino]propanamide?
The canonical SMILES for (2S)-N-[1-ethyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-(4-fluorophenyl)-2-[methyl(1,3-thiazol-4-yl)amino]propanamide is CCn1nc(-c2ccnc(C)c2)cc1NC(=O)[C@H](Cc1ccc(F)cc1)N(C)c1cscn1.
What is the InChIKey of (2S)-N-[1-ethyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-(4-fluorophenyl)-2-[methyl(1,3-thiazol-4-yl)amino]propanamide?
The InChIKey is VBXJQXDIAQXGGT-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25FN6OS/c1-4-31-22(13-20(29-31)18-9-10-26-16(2)11-18)28-24(32)21(30(3)23-14-33-15-27-23)12-17-5-7-19(25)8-6-17/h5-11,13-15,21H,4,12H2,1-3H3,(H,28,32)/t21-/m0/s1.
What are the key properties of (2S)-N-[1-ethyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-(4-fluorophenyl)-2-[methyl(1,3-thiazol-4-yl)amino]propanamide?
(2S)-N-[1-ethyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-(4-fluorophenyl)-2-[methyl(1,3-thiazol-4-yl)amino]propanamide has a molecular weight of 464.57 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-ethyl-3-(2-methyl-4-pyridinyl)pyrazol-5-yl]-3-(4-fluorophenyl)-2-[methyl(1,3-thiazol-4-yl)amino]propanamide is sourced from PubChem (CID 67497343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).