[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[4-(1-methylpyrazol-4-yl)-1H-indol-2-yl]methanone

C29H22F2N6O2 — CID 118141486

IUPAC[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[4-(1-methylpyrazol-4-yl)-1H-indol-2-yl]methanone
SMILESCc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3c(-c4cnn(C)c4)cccc3[nH]2)c1N
InChIInChI=1S/C29H22F2N6O2/c1-16-11-18(39-26-8-4-6-22(30)27(26)31)9-10-25(16)37-29(32)21(14-34-37)28(38)24-12-20-19(5-3-7-23(20)35-24)17-13-33-36(2)15-17/h3-15,35H,32H2,1-2H3
InChIKeyXAWTVHWUHYCYQE-UHFFFAOYSA-N
MW524.53 g/mol
LogP5.95
Rot. Bonds6

About [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[4-(1-methylpyrazol-4-yl)-1H-indol-2-yl]methanone

[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[4-(1-methylpyrazol-4-yl)-1H-indol-2-yl]methanone (PubChem CID 118141486) has the molecular formula C29H22F2N6O2 and a molecular weight of 524.53 g/mol. Its IUPAC name is [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[4-(1-methylpyrazol-4-yl)-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[4-(1-methylpyrazol-4-yl)-1H-indol-2-yl]methanone
PubChem CID118141486
Molecular FormulaC29H22F2N6O2
Molecular Weight524.53 g/mol
Exact Mass524.18
IUPAC Name[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[4-(1-methylpyrazol-4-yl)-1H-indol-2-yl]methanone
SMILESCc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3c(-c4cnn(C)c4)cccc3[nH]2)c1N
InChIInChI=1S/C29H22F2N6O2/c1-16-11-18(39-26-8-4-6-22(30)27(26)31)9-10-25(16)37-29(32)21(14-34-37)28(38)24-12-20-19(5-3-7-23(20)35-24)17-13-33-36(2)15-17/h3-15,35H,32H2,1-2H3
InChIKeyXAWTVHWUHYCYQE-UHFFFAOYSA-N
XLogP5.95
TPSA103.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.53
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[5-amino-1-(2-methyl-3H-benzimidazol-5-yl)pyrazol-4-yl]-(5-phenoxy-1H-indol-2-yl)methanone
CID 68004734
{5-Amino-1-[4-(2,3-difluoro-phenoxy)-2-methyl-phenyl]-1H-pyrazol-4-yl}-[4-(1H-pyrazol-4-yl)-1H-indol-2-yl]-methanone
CID 91810295
[5-Amino-1-(3-fluoro-4-phenoxy-phenyl)-1H-pyrazol-4-yl]-(1H-indol-2-yl)-methanone
CID 118138211
{5-Amino-1-[4-(2,3-difluoro-phenoxy)-2-methyl-phenyl]-1H-pyrazol-4-yl}-(1H-indol-2-yl)-methanone
CID 118138226
{5-Amino-1-[4-(3,4-difluoro-phenoxy)-phenyl]-1H-pyrazol-4-yl}-(1H-indol-2-yl)-methanone
CID 118138245
[5-Amino-1-(2-fluoro-4-phenoxy-phenyl)-1h-pyrazol-4-yl]-[5-(morpholine-4-carbonyl)-1h-indol-2-yl]-methanone
CID 118138273
{5-Amino-1-[4-(2-fluoro-phenoxy)-2-methyl-phenyl]-1h-pyrazol-4-yl}-[5-(morpholine-4-carbonyl)-1h-indol-2-yl]-methanone
CID 118138283
{5-Amino-1-[4-(2,3-difluoro-phenoxy)-2,6-dimethyl-phenyl]-1h-pyrazol-4-yl}-[5-(morpholine-4-carbonyl)-1h-indol-2-yl]-methanone
CID 118138358
{5-Amino-1-[4-(2,3-difluoro-phenoxy)-phenyl]-1h-pyrazol-4-yl}-[5-(morpholine-4-carbonyl)-1h-indol-2-yl]-methanone
CID 118138364
{2-[5-Amino-1-(5-fluoro-2-methyl-4-phenoxy-phenyl)-1h-pyrazole-4-carbonyl]-1h-indol-5-yl}-morpholin-4-yl-methanone
CID 118138368
2-{5-Amino-1-[4-(2,3-difluoro-phenoxy)-2-methyl-phenyl]-1h-pyrazole-4-carbonyl}-1h-indole 5-carboxylic acid
CID 118138377
[5-Amino-1-(3-fluoro-4-phenoxy-phenyl)-1h-pyrazol-4-yl]-[5-(morpholine-4-carbonyl)-1h-indol-2-yl]-methanone
CID 118138388

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[4-(1-methylpyrazol-4-yl)-1H-indol-2-yl]methanone?
The IUPAC name of [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[4-(1-methylpyrazol-4-yl)-1H-indol-2-yl]methanone (CID 118141486) is [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[4-(1-methylpyrazol-4-yl)-1H-indol-2-yl]methanone.
What is the SMILES notation for [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[4-(1-methylpyrazol-4-yl)-1H-indol-2-yl]methanone?
The canonical SMILES for [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[4-(1-methylpyrazol-4-yl)-1H-indol-2-yl]methanone is Cc1cc(Oc2cccc(F)c2F)ccc1-n1ncc(C(=O)c2cc3c(-c4cnn(C)c4)cccc3[nH]2)c1N.
What is the InChIKey of [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[4-(1-methylpyrazol-4-yl)-1H-indol-2-yl]methanone?
The InChIKey is XAWTVHWUHYCYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N6O2/c1-16-11-18(39-26-8-4-6-22(30)27(26)31)9-10-25(16)37-29(32)21(14-34-37)28(38)24-12-20-19(5-3-7-23(20)35-24)17-13-33-36(2)15-17/h3-15,35H,32H2,1-2H3.
What are the key properties of [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[4-(1-methylpyrazol-4-yl)-1H-indol-2-yl]methanone?
[5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[4-(1-methylpyrazol-4-yl)-1H-indol-2-yl]methanone has a molecular weight of 524.53 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-[4-(2,3-difluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[4-(1-methylpyrazol-4-yl)-1H-indol-2-yl]methanone is sourced from PubChem (CID 118141486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).