N-[[5-[5-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-pyridinyl]-2-pyridinyl]methyl]prop-2-enamide

C22H22N6O2 — CID 155175687

IUPACN-[[5-[5-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-pyridinyl]-2-pyridinyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(-c2ccc(CC(=O)Nc3cc(C4CC4)[nH]n3)cn2)cn1
InChIInChI=1S/C22H22N6O2/c1-2-21(29)25-13-17-7-6-16(12-23-17)18-8-3-14(11-24-18)9-22(30)26-20-10-19(27-28-20)15-4-5-15/h2-3,6-8,10-12,15H,1,4-5,9,13H2,(H,25,29)(H2,26,27,28,30)
InChIKeyHOOPXYBJNYLSJY-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.73
Rot. Bonds8

About N-[[5-[5-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-pyridinyl]-2-pyridinyl]methyl]prop-2-enamide

N-[[5-[5-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-pyridinyl]-2-pyridinyl]methyl]prop-2-enamide (PubChem CID 155175687) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is N-[[5-[5-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-pyridinyl]-2-pyridinyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[5-[5-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-pyridinyl]-2-pyridinyl]methyl]prop-2-enamide
PubChem CID155175687
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC NameN-[[5-[5-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-pyridinyl]-2-pyridinyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccc(-c2ccc(CC(=O)Nc3cc(C4CC4)[nH]n3)cn2)cn1
InChIInChI=1S/C22H22N6O2/c1-2-21(29)25-13-17-7-6-16(12-23-17)18-8-3-14(11-24-18)9-22(30)26-20-10-19(27-28-20)15-4-5-15/h2-3,6-8,10-12,15H,1,4-5,9,13H2,(H,25,29)(H2,26,27,28,30)
InChIKeyHOOPXYBJNYLSJY-UHFFFAOYSA-N
XLogP2.73
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[[5-[5-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-pyridinyl]-2-pyridinyl]methyl]prop-2-enamide with MolForge

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Related Compounds

N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[4-[(prop-2-enoylamino)methyl]phenyl]phenyl]propanamide
CID 155168084
(2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-[(prop-2-enoylamino)methyl]phenyl]propanamide
CID 155168097
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(1-prop-2-enoylpiperidin-4-yl)phenyl]acetamide
CID 139572066
2-[4-(3-chloro-4-fluorophenyl)phenyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)acetamide
CID 22176703
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(2-methylsulfanylphenyl)phenyl]acetamide
CID 22176895
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[3-[6-(3-oxopent-4-enyl)-3-pyridinyl]phenyl]propanamide
CID 153234256
2-[4-(2-acetylphenyl)phenyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)acetamide
CID 22176957
2-(4-aminophenyl)-N-(5-cyclopentyl-1H-pyrazol-3-yl)acetamide
CID 18423577
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(4-phenoxyphenyl)acetamide
CID 22176647
N-[4-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]phenyl]pyrrolidine-1-carboxamide
CID 22177019
2-[4-(aminomethyl)phenyl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)propanamide
CID 162513055
2-(3-aminonaphthalen-2-yl)-N-(5-cyclopropyl-1H-pyrazol-3-yl)acetamide
CID 22176805

Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-pyridinyl]-2-pyridinyl]methyl]prop-2-enamide?
The IUPAC name of N-[[5-[5-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-pyridinyl]-2-pyridinyl]methyl]prop-2-enamide (CID 155175687) is N-[[5-[5-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-pyridinyl]-2-pyridinyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[5-[5-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-pyridinyl]-2-pyridinyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[5-[5-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-pyridinyl]-2-pyridinyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccc(-c2ccc(CC(=O)Nc3cc(C4CC4)[nH]n3)cn2)cn1.
What is the InChIKey of N-[[5-[5-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-pyridinyl]-2-pyridinyl]methyl]prop-2-enamide?
The InChIKey is HOOPXYBJNYLSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-2-21(29)25-13-17-7-6-16(12-23-17)18-8-3-14(11-24-18)9-22(30)26-20-10-19(27-28-20)15-4-5-15/h2-3,6-8,10-12,15H,1,4-5,9,13H2,(H,25,29)(H2,26,27,28,30).
What are the key properties of N-[[5-[5-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-pyridinyl]-2-pyridinyl]methyl]prop-2-enamide?
N-[[5-[5-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-pyridinyl]-2-pyridinyl]methyl]prop-2-enamide has a molecular weight of 402.46 g/mol, XLogP of 2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[5-[2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-2-pyridinyl]-2-pyridinyl]methyl]prop-2-enamide is sourced from PubChem (CID 155175687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).