N-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine

C29H28FN7 — CID 137115960

IUPACN-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cnn(C)c6)cc45)cc23)c1
InChIInChI=1S/C29H28FN7/c1-36(2)10-9-31-22-12-19(11-21(30)14-22)23-5-4-6-26-24(23)15-28(33-26)29-25-13-18(7-8-27(25)34-35-29)20-16-32-37(3)17-20/h4-8,11-17,31,33H,9-10H2,1-3H3,(H,34,35)
InChIKeyDRXCUQMNRVLUIO-UHFFFAOYSA-N
MW493.59 g/mol
LogP5.89
Rot. Bonds7

About N-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine

N-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 137115960) has the molecular formula C29H28FN7 and a molecular weight of 493.59 g/mol. Its IUPAC name is N-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID137115960
Molecular FormulaC29H28FN7
Molecular Weight493.59 g/mol
Exact Mass493.24
IUPAC NameN-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cnn(C)c6)cc45)cc23)c1
InChIInChI=1S/C29H28FN7/c1-36(2)10-9-31-22-12-19(11-21(30)14-22)23-5-4-6-26-24(23)15-28(33-26)29-25-13-18(7-8-27(25)34-35-29)20-16-32-37(3)17-20/h4-8,11-17,31,33H,9-10H2,1-3H3,(H,34,35)
InChIKeyDRXCUQMNRVLUIO-UHFFFAOYSA-N
XLogP5.89
TPSA77.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

CID 134453496
CID 134453496
CID 134453448
CID 134453448
CID 135438541
CID 135438541
CID 645436
CID 645436
CID 135559059
CID 135559059
CID 135559060
CID 135559060
CID 135559061
CID 135559061
CID 135559062
CID 135559062
CID 135559064
CID 135559064
CID 135559067
CID 135559067
CID 135559068
CID 135559068
CID 11049209
CID 11049209

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (CID 137115960) is N-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5ccc(-c6cnn(C)c6)cc45)cc23)c1.
What is the InChIKey of N-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is DRXCUQMNRVLUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7/c1-36(2)10-9-31-22-12-19(11-21(30)14-22)23-5-4-6-26-24(23)15-28(33-26)29-25-13-18(7-8-27(25)34-35-29)20-16-32-37(3)17-20/h4-8,11-17,31,33H,9-10H2,1-3H3,(H,34,35).
What are the key properties of N-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?
N-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 493.59 g/mol, XLogP of 5.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 137115960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).