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

C21H24FN7O2 — CID 73349339

IUPAC(2S)-2-[(2-amino-2-oxoethyl)amino]-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]propanamide
SMILESCNc1cc(-c2cc(NC(=O)[C@H](Cc3ccc(F)cc3)NCC(N)=O)n(C)n2)ccn1
InChIInChI=1S/C21H24FN7O2/c1-24-19-10-14(7-8-25-19)16-11-20(29(2)28-16)27-21(31)17(26-12-18(23)30)9-13-3-5-15(22)6-4-13/h3-8,10-11,17,26H,9,12H2,1-2H3,(H2,23,30)(H,24,25)(H,27,31)/t17-/m0/s1
InChIKeySLMBNTUAKKMIAE-KRWDZBQOSA-N
MW425.47 g/mol
LogP1.29
Rot. Bonds9

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

(2S)-2-[(2-amino-2-oxoethyl)amino]-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]propanamide (PubChem CID 73349339) has the molecular formula C21H24FN7O2 and a molecular weight of 425.47 g/mol. Its IUPAC name is (2S)-2-[(2-amino-2-oxoethyl)amino]-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(2-amino-2-oxoethyl)amino]-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]propanamide
PubChem CID73349339
Molecular FormulaC21H24FN7O2
Molecular Weight425.47 g/mol
Exact Mass425.20
IUPAC Name(2S)-2-[(2-amino-2-oxoethyl)amino]-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]propanamide
SMILESCNc1cc(-c2cc(NC(=O)[C@H](Cc3ccc(F)cc3)NCC(N)=O)n(C)n2)ccn1
InChIInChI=1S/C21H24FN7O2/c1-24-19-10-14(7-8-25-19)16-11-20(29(2)28-16)27-21(31)17(26-12-18(23)30)9-13-3-5-15(22)6-4-13/h3-8,10-11,17,26H,9,12H2,1-2H3,(H2,23,30)(H,24,25)(H,27,31)/t17-/m0/s1
InChIKeySLMBNTUAKKMIAE-KRWDZBQOSA-N
XLogP1.29
TPSA126.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

Apinocaltamide
CID 118560618
(R)-2-(((S)-2-(4-Cyanophenyl)propyl)amino)-N-(5-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl)-2-phenylacetamide
CID 146014965
(2R)-2-{[2-(4-cyanophenyl)ethyl]amino}-N-[5-(1-methyl-1H-pyrazol-4-yl)pyridin-2-yl]-2-phenylacetamide
CID 146014966
(3S)-3-({5-Chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}amino)-3-(4-fluorophenyl)-N-methylpropanamide
CID 11441796
(3s)-3-({5-Chloro-4-[(5-cyclopropyl-1h-pyrazol-3-yl)amino]pyrimidin-2-yl}amino)-3-(4-fluorophenyl)-n,n-dimethylpropanamide
CID 24949093
2-[2-[(1-Methylpyrazol-3-yl)amino]-4-pyridinyl]-6-piperazin-1-ylpyridine-4-carboxamide
CID 46901543
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-(4-fluorophenyl)pyrazol-1-yl]pyridine-3-carboxamide
CID 66720197
(2S)-2-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]amino]-N-(5-pyridin-3-yl-2-pyridinyl)propanamide
CID 86303027
US10717746, Example 25
CID 124155169
Difenamizole
CID 65695
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(pyridin-3-yl)pyrimidin-4-yl]acetamide
CID 25138073
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(pyridin-4-yl)pyrimidin-4-yl]acetamide
CID 25138074

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-amino-2-oxoethyl)amino]-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]propanamide?
The IUPAC name of (2S)-2-[(2-amino-2-oxoethyl)amino]-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]propanamide (CID 73349339) is (2S)-2-[(2-amino-2-oxoethyl)amino]-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]propanamide.
What is the SMILES notation for (2S)-2-[(2-amino-2-oxoethyl)amino]-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]propanamide?
The canonical SMILES for (2S)-2-[(2-amino-2-oxoethyl)amino]-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]propanamide is CNc1cc(-c2cc(NC(=O)[C@H](Cc3ccc(F)cc3)NCC(N)=O)n(C)n2)ccn1.
What is the InChIKey of (2S)-2-[(2-amino-2-oxoethyl)amino]-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]propanamide?
The InChIKey is SLMBNTUAKKMIAE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24FN7O2/c1-24-19-10-14(7-8-25-19)16-11-20(29(2)28-16)27-21(31)17(26-12-18(23)30)9-13-3-5-15(22)6-4-13/h3-8,10-11,17,26H,9,12H2,1-2H3,(H2,23,30)(H,24,25)(H,27,31)/t17-/m0/s1.
What are the key properties of (2S)-2-[(2-amino-2-oxoethyl)amino]-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]propanamide?
(2S)-2-[(2-amino-2-oxoethyl)amino]-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]propanamide has a molecular weight of 425.47 g/mol, XLogP of 1.29, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-amino-2-oxoethyl)amino]-3-(4-fluorophenyl)-N-[1-methyl-3-[2-(methylamino)-4-pyridinyl]pyrazol-5-yl]propanamide is sourced from PubChem (CID 73349339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).