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

C25H28FN7OS — CID 46869436

IUPAC(2S)-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propylpyrazol-5-yl]-2-[methyl(1,3-thiazol-4-yl)amino]propanamide
SMILESCCCn1nc(-c2ccnc(NC)c2)cc1NC(=O)[C@H](Cc1ccc(F)cc1)N(C)c1cscn1
InChIInChI=1S/C25H28FN7OS/c1-4-11-33-23(14-20(31-33)18-9-10-28-22(13-18)27-2)30-25(34)21(32(3)24-15-35-16-29-24)12-17-5-7-19(26)8-6-17/h5-10,13-16,21H,4,11-12H2,1-3H3,(H,27,28)(H,30,34)/t21-/m0/s1
InChIKeyXUQMGTKBPKQVIP-NRFANRHFSA-N
MW493.61 g/mol
LogP4.68
Rot. Bonds10

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

(2S)-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propylpyrazol-5-yl]-2-[methyl(1,3-thiazol-4-yl)amino]propanamide (PubChem CID 46869436) has the molecular formula C25H28FN7OS and a molecular weight of 493.61 g/mol. Its IUPAC name is (2S)-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propylpyrazol-5-yl]-2-[methyl(1,3-thiazol-4-yl)amino]propanamide.

Molecular Properties

Compound Name(2S)-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propylpyrazol-5-yl]-2-[methyl(1,3-thiazol-4-yl)amino]propanamide
PubChem CID46869436
Molecular FormulaC25H28FN7OS
Molecular Weight493.61 g/mol
Exact Mass493.21
IUPAC Name(2S)-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propylpyrazol-5-yl]-2-[methyl(1,3-thiazol-4-yl)amino]propanamide
SMILESCCCn1nc(-c2ccnc(NC)c2)cc1NC(=O)[C@H](Cc1ccc(F)cc1)N(C)c1cscn1
InChIInChI=1S/C25H28FN7OS/c1-4-11-33-23(14-20(31-33)18-9-10-28-22(13-18)27-2)30-25(34)21(32(3)24-15-35-16-29-24)12-17-5-7-19(26)8-6-17/h5-10,13-16,21H,4,11-12H2,1-3H3,(H,27,28)(H,30,34)/t21-/m0/s1
InChIKeyXUQMGTKBPKQVIP-NRFANRHFSA-N
XLogP4.68
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propylpyrazol-5-yl]-2-[methyl(1,3-thiazol-4-yl)amino]propanamide?
The IUPAC name of (2S)-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propylpyrazol-5-yl]-2-[methyl(1,3-thiazol-4-yl)amino]propanamide (CID 46869436) is (2S)-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propylpyrazol-5-yl]-2-[methyl(1,3-thiazol-4-yl)amino]propanamide.
What is the SMILES notation for (2S)-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propylpyrazol-5-yl]-2-[methyl(1,3-thiazol-4-yl)amino]propanamide?
The canonical SMILES for (2S)-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propylpyrazol-5-yl]-2-[methyl(1,3-thiazol-4-yl)amino]propanamide is CCCn1nc(-c2ccnc(NC)c2)cc1NC(=O)[C@H](Cc1ccc(F)cc1)N(C)c1cscn1.
What is the InChIKey of (2S)-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propylpyrazol-5-yl]-2-[methyl(1,3-thiazol-4-yl)amino]propanamide?
The InChIKey is XUQMGTKBPKQVIP-NRFANRHFSA-N. The full InChI is InChI=1S/C25H28FN7OS/c1-4-11-33-23(14-20(31-33)18-9-10-28-22(13-18)27-2)30-25(34)21(32(3)24-15-35-16-29-24)12-17-5-7-19(26)8-6-17/h5-10,13-16,21H,4,11-12H2,1-3H3,(H,27,28)(H,30,34)/t21-/m0/s1.
What are the key properties of (2S)-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propylpyrazol-5-yl]-2-[methyl(1,3-thiazol-4-yl)amino]propanamide?
(2S)-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propylpyrazol-5-yl]-2-[methyl(1,3-thiazol-4-yl)amino]propanamide has a molecular weight of 493.61 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-fluorophenyl)-N-[3-[2-(methylamino)-4-pyridinyl]-1-propylpyrazol-5-yl]-2-[methyl(1,3-thiazol-4-yl)amino]propanamide is sourced from PubChem (CID 46869436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).