N-[4-[[4-(cyanomethoxy)-6-methylsulfonyl-2-pyridinyl]amino]-5-[1-(iodomethyl)pyrazol-3-yl]-2-pyridinyl]acetamide

C19H18IN7O4S — CID 174188036

IUPACN-[4-[[4-(cyanomethoxy)-6-methylsulfonyl-2-pyridinyl]amino]-5-[1-(iodomethyl)pyrazol-3-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Nc2cc(OCC#N)cc(S(C)(=O)=O)n2)c(-c2ccn(CI)n2)cn1
InChIInChI=1S/C19H18IN7O4S/c1-12(28)23-17-9-16(14(10-22-17)15-3-5-27(11-20)26-15)24-18-7-13(31-6-4-21)8-19(25-18)32(2,29)30/h3,5,7-10H,6,11H2,1-2H3,(H2,22,23,24,25,28)
InChIKeyALQBUGUNMNDVKG-UHFFFAOYSA-N
MW567.37 g/mol
LogP2.74
Rot. Bonds8

About N-[4-[[4-(cyanomethoxy)-6-methylsulfonyl-2-pyridinyl]amino]-5-[1-(iodomethyl)pyrazol-3-yl]-2-pyridinyl]acetamide

N-[4-[[4-(cyanomethoxy)-6-methylsulfonyl-2-pyridinyl]amino]-5-[1-(iodomethyl)pyrazol-3-yl]-2-pyridinyl]acetamide (PubChem CID 174188036) has the molecular formula C19H18IN7O4S and a molecular weight of 567.37 g/mol. Its IUPAC name is N-[4-[[4-(cyanomethoxy)-6-methylsulfonyl-2-pyridinyl]amino]-5-[1-(iodomethyl)pyrazol-3-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-(cyanomethoxy)-6-methylsulfonyl-2-pyridinyl]amino]-5-[1-(iodomethyl)pyrazol-3-yl]-2-pyridinyl]acetamide
PubChem CID174188036
Molecular FormulaC19H18IN7O4S
Molecular Weight567.37 g/mol
Exact Mass567.02
IUPAC NameN-[4-[[4-(cyanomethoxy)-6-methylsulfonyl-2-pyridinyl]amino]-5-[1-(iodomethyl)pyrazol-3-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Nc2cc(OCC#N)cc(S(C)(=O)=O)n2)c(-c2ccn(CI)n2)cn1
InChIInChI=1S/C19H18IN7O4S/c1-12(28)23-17-9-16(14(10-22-17)15-3-5-27(11-20)26-15)24-18-7-13(31-6-4-21)8-19(25-18)32(2,29)30/h3,5,7-10H,6,11H2,1-2H3,(H2,22,23,24,25,28)
InChIKeyALQBUGUNMNDVKG-UHFFFAOYSA-N
XLogP2.74
TPSA151.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.37
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4-ethoxy-6-methylsulfonyl-2-pyridinyl)amino]-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide
CID 166918982
N-[5-[1-(2-hydroxyethyl)pyrazol-3-yl]-4-[(6-methylsulfonyl-4-propan-2-yloxy-2-pyridinyl)amino]-2-pyridinyl]acetamide
CID 167439722
N-[4-[[4-(cyclopropylmethoxy)-6-methylsulfonyl-2-pyridinyl]amino]-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide
CID 166918615
N-[4-[[4-(2-methoxypropoxy)-6-methylsulfonyl-2-pyridinyl]amino]-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide
CID 166918359
N-[5-(5-fluoro-2-pyridinyl)-4-[[4-(2-methoxyethoxy)-6-methylsulfonyl-2-pyridinyl]amino]-2-pyridinyl]acetamide
CID 166918750
N-[4-[[4-(methoxymethyl)-6-methylsulfonyl-2-pyridinyl]amino]-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide
CID 166918499
N-[4-[(4-methyl-6-methylsulfonyl-2-pyridinyl)amino]-5-[1-(2-morpholin-4-yl-2-oxoethyl)pyrazol-3-yl]-2-pyridinyl]acetamide
CID 166918895
N-[4-[[4-[(2S)-2-hydroxypropoxy]-6-methylsulfonyl-2-pyridinyl]amino]-5-[5-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]acetamide
CID 166918752
N-[5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-4-[(4-ethoxy-6-methylsulfonyl-2-pyridinyl)amino]-2-pyridinyl]acetamide
CID 166919046
N-[5-[5-(2-hydroxypropan-2-yl)-2-pyridinyl]-4-[[4-(2-methoxypropoxy)-6-methylsulfonyl-2-pyridinyl]amino]-2-pyridinyl]acetamide
CID 166918764
N-[4-(3-cyano-5-methylsulfonylanilino)-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide
CID 166918333
N-[4-[(3-methoxy-6-methylsulfonyl-2-pyridinyl)amino]-5-(1-methylpyrazol-3-yl)-2-pyridinyl]acetamide
CID 166918696

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(cyanomethoxy)-6-methylsulfonyl-2-pyridinyl]amino]-5-[1-(iodomethyl)pyrazol-3-yl]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[4-(cyanomethoxy)-6-methylsulfonyl-2-pyridinyl]amino]-5-[1-(iodomethyl)pyrazol-3-yl]-2-pyridinyl]acetamide (CID 174188036) is N-[4-[[4-(cyanomethoxy)-6-methylsulfonyl-2-pyridinyl]amino]-5-[1-(iodomethyl)pyrazol-3-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[4-(cyanomethoxy)-6-methylsulfonyl-2-pyridinyl]amino]-5-[1-(iodomethyl)pyrazol-3-yl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[4-(cyanomethoxy)-6-methylsulfonyl-2-pyridinyl]amino]-5-[1-(iodomethyl)pyrazol-3-yl]-2-pyridinyl]acetamide is CC(=O)Nc1cc(Nc2cc(OCC#N)cc(S(C)(=O)=O)n2)c(-c2ccn(CI)n2)cn1.
What is the InChIKey of N-[4-[[4-(cyanomethoxy)-6-methylsulfonyl-2-pyridinyl]amino]-5-[1-(iodomethyl)pyrazol-3-yl]-2-pyridinyl]acetamide?
The InChIKey is ALQBUGUNMNDVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18IN7O4S/c1-12(28)23-17-9-16(14(10-22-17)15-3-5-27(11-20)26-15)24-18-7-13(31-6-4-21)8-19(25-18)32(2,29)30/h3,5,7-10H,6,11H2,1-2H3,(H2,22,23,24,25,28).
What are the key properties of N-[4-[[4-(cyanomethoxy)-6-methylsulfonyl-2-pyridinyl]amino]-5-[1-(iodomethyl)pyrazol-3-yl]-2-pyridinyl]acetamide?
N-[4-[[4-(cyanomethoxy)-6-methylsulfonyl-2-pyridinyl]amino]-5-[1-(iodomethyl)pyrazol-3-yl]-2-pyridinyl]acetamide has a molecular weight of 567.37 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(cyanomethoxy)-6-methylsulfonyl-2-pyridinyl]amino]-5-[1-(iodomethyl)pyrazol-3-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 174188036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).