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

C22H24FN9O — CID 67497915

IUPAC(2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(2H-triazol-4-ylmethylamino)propanamide
SMILESCNc1cc(-c2cc(NC(=O)[C@H](Cc3ccc(F)cc3)NCc3cn[nH]n3)n(C)n2)ccn1
InChIInChI=1S/C22H24FN9O/c1-24-20-10-15(7-8-25-20)18-11-21(32(2)30-18)28-22(33)19(26-12-17-13-27-31-29-17)9-14-3-5-16(23)6-4-14/h3-8,10-11,13,19,26H,9,12H2,1-2H3,(H,24,25)(H,28,33)(H,27,29,31)/t19-/m0/s1
InChIKeyJMPSEFXATHMJIG-IBGZPJMESA-N
MW449.49 g/mol
LogP2.12
Rot. Bonds9

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

(2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(2H-triazol-4-ylmethylamino)propanamide (PubChem CID 67497915) has the molecular formula C22H24FN9O and a molecular weight of 449.49 g/mol. Its IUPAC name is (2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(2H-triazol-4-ylmethylamino)propanamide.

Molecular Properties

Compound Name(2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(2H-triazol-4-ylmethylamino)propanamide
PubChem CID67497915
Molecular FormulaC22H24FN9O
Molecular Weight449.49 g/mol
Exact Mass449.21
IUPAC Name(2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(2H-triazol-4-ylmethylamino)propanamide
SMILESCNc1cc(-c2cc(NC(=O)[C@H](Cc3ccc(F)cc3)NCc3cn[nH]n3)n(C)n2)ccn1
InChIInChI=1S/C22H24FN9O/c1-24-20-10-15(7-8-25-20)18-11-21(32(2)30-18)28-22(33)19(26-12-17-13-27-31-29-17)9-14-3-5-16(23)6-4-14/h3-8,10-11,13,19,26H,9,12H2,1-2H3,(H,24,25)(H,28,33)(H,27,29,31)/t19-/m0/s1
InChIKeyJMPSEFXATHMJIG-IBGZPJMESA-N
XLogP2.12
TPSA125.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.12
H-Bond Donors ≤ 54
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-(2H-triazol-4-ylmethylamino)propanamide?
The IUPAC name of (2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(2H-triazol-4-ylmethylamino)propanamide (CID 67497915) is (2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(2H-triazol-4-ylmethylamino)propanamide.
What is the SMILES notation for (2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(2H-triazol-4-ylmethylamino)propanamide?
The canonical SMILES for (2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(2H-triazol-4-ylmethylamino)propanamide is CNc1cc(-c2cc(NC(=O)[C@H](Cc3ccc(F)cc3)NCc3cn[nH]n3)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-(2H-triazol-4-ylmethylamino)propanamide?
The InChIKey is JMPSEFXATHMJIG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24FN9O/c1-24-20-10-15(7-8-25-20)18-11-21(32(2)30-18)28-22(33)19(26-12-17-13-27-31-29-17)9-14-3-5-16(23)6-4-14/h3-8,10-11,13,19,26H,9,12H2,1-2H3,(H,24,25)(H,28,33)(H,27,29,31)/t19-/m0/s1.
What are the key properties of (2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(2H-triazol-4-ylmethylamino)propanamide?
(2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(2H-triazol-4-ylmethylamino)propanamide has a molecular weight of 449.49 g/mol, XLogP of 2.12, 9 rotatable bonds, 4 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-(2H-triazol-4-ylmethylamino)propanamide is sourced from PubChem (CID 67497915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).