6-chloro-4-(3,5-difluoro-2-pyridinyl)-N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]pyridin-2-amine

C20H13ClF2N6O2 — CID 118693278

IUPAC6-chloro-4-(3,5-difluoro-2-pyridinyl)-N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]pyridin-2-amine
SMILESCn1cc(-c2ccc(Nc3cc(-c4ncc(F)cc4F)cc(Cl)n3)c([N+](=O)[O-])c2)cn1
InChIInChI=1S/C20H13ClF2N6O2/c1-28-10-13(8-25-28)11-2-3-16(17(4-11)29(30)31)26-19-6-12(5-18(21)27-19)20-15(23)7-14(22)9-24-20/h2-10H,1H3,(H,26,27)
InChIKeyNSOBMSPDCRNSPG-UHFFFAOYSA-N
MW442.81 g/mol
LogP5.13
Rot. Bonds5

About 6-chloro-4-(3,5-difluoro-2-pyridinyl)-N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]pyridin-2-amine

6-chloro-4-(3,5-difluoro-2-pyridinyl)-N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]pyridin-2-amine (PubChem CID 118693278) has the molecular formula C20H13ClF2N6O2 and a molecular weight of 442.81 g/mol. Its IUPAC name is 6-chloro-4-(3,5-difluoro-2-pyridinyl)-N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]pyridin-2-amine.

Molecular Properties

Compound Name6-chloro-4-(3,5-difluoro-2-pyridinyl)-N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]pyridin-2-amine
PubChem CID118693278
Molecular FormulaC20H13ClF2N6O2
Molecular Weight442.81 g/mol
Exact Mass442.08
IUPAC Name6-chloro-4-(3,5-difluoro-2-pyridinyl)-N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]pyridin-2-amine
SMILESCn1cc(-c2ccc(Nc3cc(-c4ncc(F)cc4F)cc(Cl)n3)c([N+](=O)[O-])c2)cn1
InChIInChI=1S/C20H13ClF2N6O2/c1-28-10-13(8-25-28)11-2-3-16(17(4-11)29(30)31)26-19-6-12(5-18(21)27-19)20-15(23)7-14(22)9-24-20/h2-10H,1H3,(H,26,27)
InChIKeyNSOBMSPDCRNSPG-UHFFFAOYSA-N
XLogP5.13
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.81
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 3568514
CID 3568514
CID 177378992
CID 177378992
CID 9872432
CID 9872432
CID 10271994
CID 10271994
CID 10293173
CID 10293173
CID 11596553
CID 11596553
CID 57885756
CID 57885756
CID 66614077
CID 66614077
CID 68869989
CID 68869989
CID 69059053
CID 69059053
CID 69274291
CID 69274291
CID 87269185
CID 87269185

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(3,5-difluoro-2-pyridinyl)-N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]pyridin-2-amine?
The IUPAC name of 6-chloro-4-(3,5-difluoro-2-pyridinyl)-N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]pyridin-2-amine (CID 118693278) is 6-chloro-4-(3,5-difluoro-2-pyridinyl)-N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]pyridin-2-amine.
What is the SMILES notation for 6-chloro-4-(3,5-difluoro-2-pyridinyl)-N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]pyridin-2-amine?
The canonical SMILES for 6-chloro-4-(3,5-difluoro-2-pyridinyl)-N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]pyridin-2-amine is Cn1cc(-c2ccc(Nc3cc(-c4ncc(F)cc4F)cc(Cl)n3)c([N+](=O)[O-])c2)cn1.
What is the InChIKey of 6-chloro-4-(3,5-difluoro-2-pyridinyl)-N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]pyridin-2-amine?
The InChIKey is NSOBMSPDCRNSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF2N6O2/c1-28-10-13(8-25-28)11-2-3-16(17(4-11)29(30)31)26-19-6-12(5-18(21)27-19)20-15(23)7-14(22)9-24-20/h2-10H,1H3,(H,26,27).
What are the key properties of 6-chloro-4-(3,5-difluoro-2-pyridinyl)-N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]pyridin-2-amine?
6-chloro-4-(3,5-difluoro-2-pyridinyl)-N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]pyridin-2-amine has a molecular weight of 442.81 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(3,5-difluoro-2-pyridinyl)-N-[4-(1-methylpyrazol-4-yl)-2-nitrophenyl]pyridin-2-amine is sourced from PubChem (CID 118693278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).