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

C24H26FN7OS — CID 67496722

IUPAC(2S)-N-[1-ethyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-3-(4-fluorophenyl)-2-[methyl(1,3-thiazol-4-yl)amino]propanamide
SMILESCCn1nc(-c2ccnc(NC)c2)cc1NC(=O)[C@H](Cc1ccc(F)cc1)N(C)c1cscn1
InChIInChI=1S/C24H26FN7OS/c1-4-32-22(13-19(30-32)17-9-10-27-21(12-17)26-2)29-24(33)20(31(3)23-14-34-15-28-23)11-16-5-7-18(25)8-6-16/h5-10,12-15,20H,4,11H2,1-3H3,(H,26,27)(H,29,33)/t20-/m0/s1
InChIKeyCXLQXFRVBKASIK-FQEVSTJZSA-N
MW479.59 g/mol
LogP4.29
Rot. Bonds9

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

(2S)-N-[1-ethyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-3-(4-fluorophenyl)-2-[methyl(1,3-thiazol-4-yl)amino]propanamide (PubChem CID 67496722) has the molecular formula C24H26FN7OS and a molecular weight of 479.59 g/mol. Its IUPAC name is (2S)-N-[1-ethyl-3-[2-(methylamino)-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-(methylamino)-4-pyridinyl]pyrazol-5-yl]-3-(4-fluorophenyl)-2-[methyl(1,3-thiazol-4-yl)amino]propanamide
PubChem CID67496722
Molecular FormulaC24H26FN7OS
Molecular Weight479.59 g/mol
Exact Mass479.19
IUPAC Name(2S)-N-[1-ethyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-3-(4-fluorophenyl)-2-[methyl(1,3-thiazol-4-yl)amino]propanamide
SMILESCCn1nc(-c2ccnc(NC)c2)cc1NC(=O)[C@H](Cc1ccc(F)cc1)N(C)c1cscn1
InChIInChI=1S/C24H26FN7OS/c1-4-32-22(13-19(30-32)17-9-10-27-21(12-17)26-2)29-24(33)20(31(3)23-14-34-15-28-23)11-16-5-7-18(25)8-6-16/h5-10,12-15,20H,4,11H2,1-3H3,(H,26,27)(H,29,33)/t20-/m0/s1
InChIKeyCXLQXFRVBKASIK-FQEVSTJZSA-N
XLogP4.29
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-ethyl-3-[2-(methylamino)-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-(methylamino)-4-pyridinyl]pyrazol-5-yl]-3-(4-fluorophenyl)-2-[methyl(1,3-thiazol-4-yl)amino]propanamide (CID 67496722) is (2S)-N-[1-ethyl-3-[2-(methylamino)-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-(methylamino)-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-(methylamino)-4-pyridinyl]pyrazol-5-yl]-3-(4-fluorophenyl)-2-[methyl(1,3-thiazol-4-yl)amino]propanamide is CCn1nc(-c2ccnc(NC)c2)cc1NC(=O)[C@H](Cc1ccc(F)cc1)N(C)c1cscn1.
What is the InChIKey of (2S)-N-[1-ethyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-3-(4-fluorophenyl)-2-[methyl(1,3-thiazol-4-yl)amino]propanamide?
The InChIKey is CXLQXFRVBKASIK-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26FN7OS/c1-4-32-22(13-19(30-32)17-9-10-27-21(12-17)26-2)29-24(33)20(31(3)23-14-34-15-28-23)11-16-5-7-18(25)8-6-16/h5-10,12-15,20H,4,11H2,1-3H3,(H,26,27)(H,29,33)/t20-/m0/s1.
What are the key properties of (2S)-N-[1-ethyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-3-(4-fluorophenyl)-2-[methyl(1,3-thiazol-4-yl)amino]propanamide?
(2S)-N-[1-ethyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-3-(4-fluorophenyl)-2-[methyl(1,3-thiazol-4-yl)amino]propanamide has a molecular weight of 479.59 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-ethyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-3-(4-fluorophenyl)-2-[methyl(1,3-thiazol-4-yl)amino]propanamide is sourced from PubChem (CID 67496722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).