(2S)-2-amino-N-[4-[5-[(4-isocyano-N-methylanilino)methyl]pyrazolo[1,5-a]pyridin-3-yl]phenyl]propanamide

C25H24N6O — CID 123509622

IUPAC(2S)-2-amino-N-[4-[5-[(4-isocyano-N-methylanilino)methyl]pyrazolo[1,5-a]pyridin-3-yl]phenyl]propanamide
SMILES[C-]#[N+]c1ccc(N(C)Cc2ccn3ncc(-c4ccc(NC(=O)[C@H](C)N)cc4)c3c2)cc1
InChIInChI=1S/C25H24N6O/c1-17(26)25(32)29-21-6-4-19(5-7-21)23-15-28-31-13-12-18(14-24(23)31)16-30(3)22-10-8-20(27-2)9-11-22/h4-15,17H,16,26H2,1,3H3,(H,29,32)/t17-/m0/s1
InChIKeyZLHQTSJQEHXIBF-KRWDZBQOSA-N
MW424.51 g/mol
LogP4.47
Rot. Bonds6

About (2S)-2-amino-N-[4-[5-[(4-isocyano-N-methylanilino)methyl]pyrazolo[1,5-a]pyridin-3-yl]phenyl]propanamide

(2S)-2-amino-N-[4-[5-[(4-isocyano-N-methylanilino)methyl]pyrazolo[1,5-a]pyridin-3-yl]phenyl]propanamide (PubChem CID 123509622) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-[5-[(4-isocyano-N-methylanilino)methyl]pyrazolo[1,5-a]pyridin-3-yl]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-[5-[(4-isocyano-N-methylanilino)methyl]pyrazolo[1,5-a]pyridin-3-yl]phenyl]propanamide
PubChem CID123509622
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name(2S)-2-amino-N-[4-[5-[(4-isocyano-N-methylanilino)methyl]pyrazolo[1,5-a]pyridin-3-yl]phenyl]propanamide
SMILES[C-]#[N+]c1ccc(N(C)Cc2ccn3ncc(-c4ccc(NC(=O)[C@H](C)N)cc4)c3c2)cc1
InChIInChI=1S/C25H24N6O/c1-17(26)25(32)29-21-6-4-19(5-7-21)23-15-28-31-13-12-18(14-24(23)31)16-30(3)22-10-8-20(27-2)9-11-22/h4-15,17H,16,26H2,1,3H3,(H,29,32)/t17-/m0/s1
InChIKeyZLHQTSJQEHXIBF-KRWDZBQOSA-N
XLogP4.47
TPSA80.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-[5-[(4-isocyano-N-methylanilino)methyl]pyrazolo[1,5-a]pyridin-3-yl]aniline
CID 123655659
4-chloro-N-[[3-[4-(fluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-yl]methyl]-N-methylaniline
CID 118554437
(2S)-2-amino-N-[4-[(dimethylamino)methyl]phenyl]propanamide
CID 61146186
2-amino-N-(4-propylphenyl)propanamide
CID 43378686
(2S)-2-amino-N-[4-(hydroxymethyl)phenyl]propanamide
CID 103691721
(2R)-2-amino-N-[4-(1,3-thiazol-2-yl)phenyl]propanamide
CID 54995648
5-[[propan-2-yl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]pyrazolo[1,5-a]pyridine-3-carboxylic acid
CID 170752801
N-(4-isocyanophenyl)-N-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide
CID 123214881
(2S)-2-amino-N-[3-[(dimethylamino)methyl]phenyl]propanamide
CID 61145682
2-amino-N-(4-pyridin-4-ylphenyl)propanamide
CID 110460098
(2S)-2-amino-N-[4-(hydroxymethyl)phenyl]propanamide;methanol;molecular hydrogen
CID 142530006
(2R)-2-amino-N-(4-pyrazol-1-ylphenyl)propanamide
CID 78971911

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-[5-[(4-isocyano-N-methylanilino)methyl]pyrazolo[1,5-a]pyridin-3-yl]phenyl]propanamide?
The IUPAC name of (2S)-2-amino-N-[4-[5-[(4-isocyano-N-methylanilino)methyl]pyrazolo[1,5-a]pyridin-3-yl]phenyl]propanamide (CID 123509622) is (2S)-2-amino-N-[4-[5-[(4-isocyano-N-methylanilino)methyl]pyrazolo[1,5-a]pyridin-3-yl]phenyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-[5-[(4-isocyano-N-methylanilino)methyl]pyrazolo[1,5-a]pyridin-3-yl]phenyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[4-[5-[(4-isocyano-N-methylanilino)methyl]pyrazolo[1,5-a]pyridin-3-yl]phenyl]propanamide is [C-]#[N+]c1ccc(N(C)Cc2ccn3ncc(-c4ccc(NC(=O)[C@H](C)N)cc4)c3c2)cc1.
What is the InChIKey of (2S)-2-amino-N-[4-[5-[(4-isocyano-N-methylanilino)methyl]pyrazolo[1,5-a]pyridin-3-yl]phenyl]propanamide?
The InChIKey is ZLHQTSJQEHXIBF-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H24N6O/c1-17(26)25(32)29-21-6-4-19(5-7-21)23-15-28-31-13-12-18(14-24(23)31)16-30(3)22-10-8-20(27-2)9-11-22/h4-15,17H,16,26H2,1,3H3,(H,29,32)/t17-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-[5-[(4-isocyano-N-methylanilino)methyl]pyrazolo[1,5-a]pyridin-3-yl]phenyl]propanamide?
(2S)-2-amino-N-[4-[5-[(4-isocyano-N-methylanilino)methyl]pyrazolo[1,5-a]pyridin-3-yl]phenyl]propanamide has a molecular weight of 424.51 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-[5-[(4-isocyano-N-methylanilino)methyl]pyrazolo[1,5-a]pyridin-3-yl]phenyl]propanamide is sourced from PubChem (CID 123509622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).