N-[5-[4-(4-fluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;N-[5-[4-(4-fluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine

C41H42F2N14O2 — CID 157171880

IUPACN-[5-[4-(4-fluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;N-[5-[4-(4-fluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
SMILES[C-]#[N+]c1cnc(Nc2cc(-c3ccc(C4(F)CCN(C)CC4)cc3OC)[nH]n2)cn1.[C-]#[N+]c1cnc(Nc2cc(-c3ccc(C4(F)CCNCC4)cc3OC)[nH]n2)cn1
InChIInChI=1S/C21H22FN7O.C20H20FN7O/c1-23-19-12-25-20(13-24-19)26-18-11-16(27-28-18)15-5-4-14(10-17(15)30-3)21(22)6-8-29(2)9-7-21;1-22-18-11-25-19(12-24-18)26-17-10-15(27-28-17)14-4-3-13(9-16(14)29-2)20(21)5-7-23-8-6-20/h4-5,10-13H,6-9H2,2-3H3,(H2,25,26,27,28);3-4,9-12,23H,5-8H2,2H3,(H2,25,26,27,28)
InChIKeyANOFJPYWJPOWDN-UHFFFAOYSA-N
MW800.88 g/mol
LogP7.78
Rot. Bonds10

About N-[5-[4-(4-fluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;N-[5-[4-(4-fluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine

N-[5-[4-(4-fluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;N-[5-[4-(4-fluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine (PubChem CID 157171880) has the molecular formula C41H42F2N14O2 and a molecular weight of 800.88 g/mol. Its IUPAC name is N-[5-[4-(4-fluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;N-[5-[4-(4-fluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine.

Molecular Properties

Compound NameN-[5-[4-(4-fluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;N-[5-[4-(4-fluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
PubChem CID157171880
Molecular FormulaC41H42F2N14O2
Molecular Weight800.88 g/mol
Exact Mass800.36
IUPAC NameN-[5-[4-(4-fluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;N-[5-[4-(4-fluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
SMILES[C-]#[N+]c1cnc(Nc2cc(-c3ccc(C4(F)CCN(C)CC4)cc3OC)[nH]n2)cn1.[C-]#[N+]c1cnc(Nc2cc(-c3ccc(C4(F)CCNCC4)cc3OC)[nH]n2)cn1
InChIInChI=1S/C21H22FN7O.C20H20FN7O/c1-23-19-12-25-20(13-24-19)26-18-11-16(27-28-18)15-5-4-14(10-17(15)30-3)21(22)6-8-29(2)9-7-21;1-22-18-11-25-19(12-24-18)26-17-10-15(27-28-17)14-4-3-13(9-16(14)29-2)20(21)5-7-23-8-6-20/h4-5,10-13H,6-9H2,2-3H3,(H2,25,26,27,28);3-4,9-12,23H,5-8H2,2H3,(H2,25,26,27,28)
InChIKeyANOFJPYWJPOWDN-UHFFFAOYSA-N
XLogP7.78
TPSA175.43 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.88
LogP ≤ 57.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[5-[4-(4-fluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;N-[5-[4-(4-fluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine with MolForge

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Related Compounds

5-(2-fluoro-6-methoxyphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1H-pyrazolo[3,4-c]pyridin-3-amine
CID 134327706
3-[7-(3-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-5-pyridin-3-yl-1H-pyrazolo[4,3-b]pyridine
CID 137042194
3-[7-(3-methoxyphenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-5-pyridin-3-yl-1H-pyrazolo[4,3-b]pyridine
CID 137110541
7-fluoro-N-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazol-3-yl]-5-piperidin-4-ylpyrrolo[2,3-b]pyrazin-3-amine
CID 156431643
4-(3-methoxyphenyl)-7-N-phenyl-1H-pyrazolo[5,4-c]pyridine-3,7-diamine
CID 69670216
US11014929, Example 52
CID 134326335
US11014929, Example 50
CID 134326873
N-[3-[3-[3-fluoro-5-methoxy-4-[(1H-pyrazol-5-ylmethylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]pyrido[3,4-b]pyrazin-5-amine
CID 155379525
5-[[5-[4-(4-fluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 118294817
2-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
CID 25256720
2-N-[1-(5-fluoro-2-pyridinyl)ethyl]-4-N-[5-[2-(3-methoxyphenyl)ethyl]-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
CID 42603029
5-[5-[3-(2-fluoroethoxy)phenyl]-1H-pyrazol-3-yl]-N-(2-pyrazin-2-ylethyl)pyridin-2-amine
CID 44548277

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(4-fluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;N-[5-[4-(4-fluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine?
The IUPAC name of N-[5-[4-(4-fluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;N-[5-[4-(4-fluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine (CID 157171880) is N-[5-[4-(4-fluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;N-[5-[4-(4-fluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine.
What is the SMILES notation for N-[5-[4-(4-fluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;N-[5-[4-(4-fluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine?
The canonical SMILES for N-[5-[4-(4-fluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;N-[5-[4-(4-fluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine is [C-]#[N+]c1cnc(Nc2cc(-c3ccc(C4(F)CCN(C)CC4)cc3OC)[nH]n2)cn1.[C-]#[N+]c1cnc(Nc2cc(-c3ccc(C4(F)CCNCC4)cc3OC)[nH]n2)cn1.
What is the InChIKey of N-[5-[4-(4-fluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;N-[5-[4-(4-fluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine?
The InChIKey is ANOFJPYWJPOWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O.C20H20FN7O/c1-23-19-12-25-20(13-24-19)26-18-11-16(27-28-18)15-5-4-14(10-17(15)30-3)21(22)6-8-29(2)9-7-21;1-22-18-11-25-19(12-24-18)26-17-10-15(27-28-17)14-4-3-13(9-16(14)29-2)20(21)5-7-23-8-6-20/h4-5,10-13H,6-9H2,2-3H3,(H2,25,26,27,28);3-4,9-12,23H,5-8H2,2H3,(H2,25,26,27,28).
What are the key properties of N-[5-[4-(4-fluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;N-[5-[4-(4-fluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine?
N-[5-[4-(4-fluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;N-[5-[4-(4-fluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine has a molecular weight of 800.88 g/mol, XLogP of 7.78, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(4-fluoro-1-methylpiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;N-[5-[4-(4-fluoropiperidin-4-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine is sourced from PubChem (CID 157171880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).