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

C21H23FN10O — CID 67497965

IUPAC(2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(2H-tetrazol-5-ylmethylamino)propanamide
SMILESCNc1cc(-c2cc(NC(=O)[C@H](Cc3ccc(F)cc3)NCc3nn[nH]n3)n(C)n2)ccn1
InChIInChI=1S/C21H23FN10O/c1-23-18-10-14(7-8-24-18)16-11-20(32(2)29-16)26-21(33)17(25-12-19-27-30-31-28-19)9-13-3-5-15(22)6-4-13/h3-8,10-11,17,25H,9,12H2,1-2H3,(H,23,24)(H,26,33)(H,27,28,30,31)/t17-/m0/s1
InChIKeyFSRJXBPPZZQUBH-KRWDZBQOSA-N
MW450.48 g/mol
LogP1.52
Rot. Bonds9

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

(2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(2H-tetrazol-5-ylmethylamino)propanamide (PubChem CID 67497965) has the molecular formula C21H23FN10O and a molecular weight of 450.48 g/mol. Its IUPAC name is (2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(2H-tetrazol-5-ylmethylamino)propanamide.

Molecular Properties

Compound Name(2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(2H-tetrazol-5-ylmethylamino)propanamide
PubChem CID67497965
Molecular FormulaC21H23FN10O
Molecular Weight450.48 g/mol
Exact Mass450.20
IUPAC Name(2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(2H-tetrazol-5-ylmethylamino)propanamide
SMILESCNc1cc(-c2cc(NC(=O)[C@H](Cc3ccc(F)cc3)NCc3nn[nH]n3)n(C)n2)ccn1
InChIInChI=1S/C21H23FN10O/c1-23-18-10-14(7-8-24-18)16-11-20(32(2)29-16)26-21(33)17(25-12-19-27-30-31-28-19)9-13-3-5-15(22)6-4-13/h3-8,10-11,17,25H,9,12H2,1-2H3,(H,23,24)(H,26,33)(H,27,28,30,31)/t17-/m0/s1
InChIKeyFSRJXBPPZZQUBH-KRWDZBQOSA-N
XLogP1.52
TPSA138.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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-tetrazol-5-ylmethylamino)propanamide?
The IUPAC name of (2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(2H-tetrazol-5-ylmethylamino)propanamide (CID 67497965) is (2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(2H-tetrazol-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-(2H-tetrazol-5-ylmethylamino)propanamide?
The canonical SMILES for (2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(2H-tetrazol-5-ylmethylamino)propanamide is CNc1cc(-c2cc(NC(=O)[C@H](Cc3ccc(F)cc3)NCc3nn[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-tetrazol-5-ylmethylamino)propanamide?
The InChIKey is FSRJXBPPZZQUBH-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23FN10O/c1-23-18-10-14(7-8-24-18)16-11-20(32(2)29-16)26-21(33)17(25-12-19-27-30-31-28-19)9-13-3-5-15(22)6-4-13/h3-8,10-11,17,25H,9,12H2,1-2H3,(H,23,24)(H,26,33)(H,27,28,30,31)/t17-/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-tetrazol-5-ylmethylamino)propanamide?
(2S)-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]-2-(2H-tetrazol-5-ylmethylamino)propanamide has a molecular weight of 450.48 g/mol, XLogP of 1.52, 9 rotatable bonds, 4 hydrogen bond donors, and 9 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-tetrazol-5-ylmethylamino)propanamide is sourced from PubChem (CID 67497965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).