[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-iodo-6-(methylsulfanylamino)-1H-indol-2-yl]methanone

C25H19F2IN6O2S — CID 146577747

IUPAC[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-iodo-6-(methylsulfanylamino)-1H-indol-2-yl]methanone
SMILESCSNc1cc2[nH]c(C(=O)c3cnn(-c4cnc(Oc5c(F)cccc5F)cc4C)c3N)cc2cc1I
InChIInChI=1S/C25H19F2IN6O2S/c1-12-6-22(36-24-15(26)4-3-5-16(24)27)30-11-21(12)34-25(29)14(10-31-34)23(35)20-8-13-7-17(28)19(33-37-2)9-18(13)32-20/h3-11,32-33H,29H2,1-2H3
InChIKeyUSJXNNZDAZAJCZ-UHFFFAOYSA-N
MW632.43 g/mol
LogP6.24
Rot. Bonds7

About [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-iodo-6-(methylsulfanylamino)-1H-indol-2-yl]methanone

[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-iodo-6-(methylsulfanylamino)-1H-indol-2-yl]methanone (PubChem CID 146577747) has the molecular formula C25H19F2IN6O2S and a molecular weight of 632.43 g/mol. Its IUPAC name is [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-iodo-6-(methylsulfanylamino)-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-iodo-6-(methylsulfanylamino)-1H-indol-2-yl]methanone
PubChem CID146577747
Molecular FormulaC25H19F2IN6O2S
Molecular Weight632.43 g/mol
Exact Mass632.03
IUPAC Name[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-iodo-6-(methylsulfanylamino)-1H-indol-2-yl]methanone
SMILESCSNc1cc2[nH]c(C(=O)c3cnn(-c4cnc(Oc5c(F)cccc5F)cc4C)c3N)cc2cc1I
InChIInChI=1S/C25H19F2IN6O2S/c1-12-6-22(36-24-15(26)4-3-5-16(24)27)30-11-21(12)34-25(29)14(10-31-34)23(35)20-8-13-7-17(28)19(33-37-2)9-18(13)32-20/h3-11,32-33H,29H2,1-2H3
InChIKeyUSJXNNZDAZAJCZ-UHFFFAOYSA-N
XLogP6.24
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.43
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-iodo-6-(methylsulfanylamino)-1H-indol-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-iodo-6-(methylsulfanylamino)-1H-indol-2-yl]methanone?
The IUPAC name of [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-iodo-6-(methylsulfanylamino)-1H-indol-2-yl]methanone (CID 146577747) is [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-iodo-6-(methylsulfanylamino)-1H-indol-2-yl]methanone.
What is the SMILES notation for [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-iodo-6-(methylsulfanylamino)-1H-indol-2-yl]methanone?
The canonical SMILES for [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-iodo-6-(methylsulfanylamino)-1H-indol-2-yl]methanone is CSNc1cc2[nH]c(C(=O)c3cnn(-c4cnc(Oc5c(F)cccc5F)cc4C)c3N)cc2cc1I.
What is the InChIKey of [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-iodo-6-(methylsulfanylamino)-1H-indol-2-yl]methanone?
The InChIKey is USJXNNZDAZAJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2IN6O2S/c1-12-6-22(36-24-15(26)4-3-5-16(24)27)30-11-21(12)34-25(29)14(10-31-34)23(35)20-8-13-7-17(28)19(33-37-2)9-18(13)32-20/h3-11,32-33H,29H2,1-2H3.
What are the key properties of [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-iodo-6-(methylsulfanylamino)-1H-indol-2-yl]methanone?
[5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-iodo-6-(methylsulfanylamino)-1H-indol-2-yl]methanone has a molecular weight of 632.43 g/mol, XLogP of 6.24, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-[6-(2,6-difluorophenoxy)-4-methyl-3-pyridinyl]pyrazol-4-yl]-[5-iodo-6-(methylsulfanylamino)-1H-indol-2-yl]methanone is sourced from PubChem (CID 146577747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).