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

C23H24FN7OS — CID 73353863

IUPAC(2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(1,3-thiazol-5-ylmethylamino)propanamide
SMILESCNc1cc(-c2cc(NC(=O)[C@H](Cc3ccc(F)cc3)NCc3cncs3)n(C)n2)ccn1
InChIInChI=1S/C23H24FN7OS/c1-25-21-10-16(7-8-27-21)19-11-22(31(2)30-19)29-23(32)20(28-13-18-12-26-14-33-18)9-15-3-5-17(24)6-4-15/h3-8,10-12,14,20,28H,9,13H2,1-2H3,(H,25,27)(H,29,32)/t20-/m0/s1
InChIKeyNTBCOAPAWGPOOY-FQEVSTJZSA-N
MW465.56 g/mol
LogP3.46
Rot. Bonds9

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

(2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(1,3-thiazol-5-ylmethylamino)propanamide (PubChem CID 73353863) has the molecular formula C23H24FN7OS and a molecular weight of 465.56 g/mol. Its IUPAC name is (2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(1,3-thiazol-5-ylmethylamino)propanamide.

Molecular Properties

Compound Name(2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(1,3-thiazol-5-ylmethylamino)propanamide
PubChem CID73353863
Molecular FormulaC23H24FN7OS
Molecular Weight465.56 g/mol
Exact Mass465.17
IUPAC Name(2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(1,3-thiazol-5-ylmethylamino)propanamide
SMILESCNc1cc(-c2cc(NC(=O)[C@H](Cc3ccc(F)cc3)NCc3cncs3)n(C)n2)ccn1
InChIInChI=1S/C23H24FN7OS/c1-25-21-10-16(7-8-27-21)19-11-22(31(2)30-19)29-23(32)20(28-13-18-12-26-14-33-18)9-15-3-5-17(24)6-4-15/h3-8,10-12,14,20,28H,9,13H2,1-2H3,(H,25,27)(H,29,32)/t20-/m0/s1
InChIKeyNTBCOAPAWGPOOY-FQEVSTJZSA-N
XLogP3.46
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(1,3-thiazol-5-ylmethylamino)propanamide?
The IUPAC name of (2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(1,3-thiazol-5-ylmethylamino)propanamide (CID 73353863) is (2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(1,3-thiazol-5-ylmethylamino)propanamide.
What is the SMILES notation for (2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(1,3-thiazol-5-ylmethylamino)propanamide?
The canonical SMILES for (2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(1,3-thiazol-5-ylmethylamino)propanamide is CNc1cc(-c2cc(NC(=O)[C@H](Cc3ccc(F)cc3)NCc3cncs3)n(C)n2)ccn1.
What is the InChIKey of (2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(1,3-thiazol-5-ylmethylamino)propanamide?
The InChIKey is NTBCOAPAWGPOOY-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24FN7OS/c1-25-21-10-16(7-8-27-21)19-11-22(31(2)30-19)29-23(32)20(28-13-18-12-26-14-33-18)9-15-3-5-17(24)6-4-15/h3-8,10-12,14,20,28H,9,13H2,1-2H3,(H,25,27)(H,29,32)/t20-/m0/s1.
What are the key properties of (2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(1,3-thiazol-5-ylmethylamino)propanamide?
(2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(1,3-thiazol-5-ylmethylamino)propanamide has a molecular weight of 465.56 g/mol, XLogP of 3.46, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(1,3-thiazol-5-ylmethylamino)propanamide is sourced from PubChem (CID 73353863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).