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

C22H22FN7OS — CID 67496883

IUPAC(2S)-3-(4-fluorophenyl)-N-[5-[2-(methylamino)-4-pyridinyl]-1H-pyrazol-3-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide
SMILESCNc1cc(-c2cc(NC(=O)[C@H](Cc3ccc(F)cc3)NCc3cscn3)n[nH]2)ccn1
InChIInChI=1S/C22H22FN7OS/c1-24-20-9-15(6-7-25-20)18-10-21(30-29-18)28-22(31)19(26-11-17-12-32-13-27-17)8-14-2-4-16(23)5-3-14/h2-7,9-10,12-13,19,26H,8,11H2,1H3,(H,24,25)(H2,28,29,30,31)/t19-/m0/s1
InChIKeyKTRICWQEGBDOSO-IBGZPJMESA-N
MW451.53 g/mol
LogP3.45
Rot. Bonds9

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

(2S)-3-(4-fluorophenyl)-N-[5-[2-(methylamino)-4-pyridinyl]-1H-pyrazol-3-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide (PubChem CID 67496883) has the molecular formula C22H22FN7OS and a molecular weight of 451.53 g/mol. Its IUPAC name is (2S)-3-(4-fluorophenyl)-N-[5-[2-(methylamino)-4-pyridinyl]-1H-pyrazol-3-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide.

Molecular Properties

Compound Name(2S)-3-(4-fluorophenyl)-N-[5-[2-(methylamino)-4-pyridinyl]-1H-pyrazol-3-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide
PubChem CID67496883
Molecular FormulaC22H22FN7OS
Molecular Weight451.53 g/mol
Exact Mass451.16
IUPAC Name(2S)-3-(4-fluorophenyl)-N-[5-[2-(methylamino)-4-pyridinyl]-1H-pyrazol-3-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide
SMILESCNc1cc(-c2cc(NC(=O)[C@H](Cc3ccc(F)cc3)NCc3cscn3)n[nH]2)ccn1
InChIInChI=1S/C22H22FN7OS/c1-24-20-9-15(6-7-25-20)18-10-21(30-29-18)28-22(31)19(26-11-17-12-32-13-27-17)8-14-2-4-16(23)5-3-14/h2-7,9-10,12-13,19,26H,8,11H2,1H3,(H,24,25)(H2,28,29,30,31)/t19-/m0/s1
InChIKeyKTRICWQEGBDOSO-IBGZPJMESA-N
XLogP3.45
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-fluorophenyl)-N-[5-[2-(methylamino)-4-pyridinyl]-1H-pyrazol-3-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide?
The IUPAC name of (2S)-3-(4-fluorophenyl)-N-[5-[2-(methylamino)-4-pyridinyl]-1H-pyrazol-3-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide (CID 67496883) is (2S)-3-(4-fluorophenyl)-N-[5-[2-(methylamino)-4-pyridinyl]-1H-pyrazol-3-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide.
What is the SMILES notation for (2S)-3-(4-fluorophenyl)-N-[5-[2-(methylamino)-4-pyridinyl]-1H-pyrazol-3-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide?
The canonical SMILES for (2S)-3-(4-fluorophenyl)-N-[5-[2-(methylamino)-4-pyridinyl]-1H-pyrazol-3-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide is CNc1cc(-c2cc(NC(=O)[C@H](Cc3ccc(F)cc3)NCc3cscn3)n[nH]2)ccn1.
What is the InChIKey of (2S)-3-(4-fluorophenyl)-N-[5-[2-(methylamino)-4-pyridinyl]-1H-pyrazol-3-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide?
The InChIKey is KTRICWQEGBDOSO-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22FN7OS/c1-24-20-9-15(6-7-25-20)18-10-21(30-29-18)28-22(31)19(26-11-17-12-32-13-27-17)8-14-2-4-16(23)5-3-14/h2-7,9-10,12-13,19,26H,8,11H2,1H3,(H,24,25)(H2,28,29,30,31)/t19-/m0/s1.
What are the key properties of (2S)-3-(4-fluorophenyl)-N-[5-[2-(methylamino)-4-pyridinyl]-1H-pyrazol-3-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide?
(2S)-3-(4-fluorophenyl)-N-[5-[2-(methylamino)-4-pyridinyl]-1H-pyrazol-3-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide has a molecular weight of 451.53 g/mol, XLogP of 3.45, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-fluorophenyl)-N-[5-[2-(methylamino)-4-pyridinyl]-1H-pyrazol-3-yl]-2-(1,3-thiazol-4-ylmethylamino)propanamide is sourced from PubChem (CID 67496883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).