[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-iodophenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone

C29H22F2IN5O4 — CID 134408955

IUPAC[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-iodophenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
SMILESNc1c(C(=O)c2cc3cc(C(=O)N4CCOCC4)ccc3[nH]2)cnn1-c1ccc(Oc2cccc(F)c2F)cc1I
InChIInChI=1S/C29H22F2IN5O4/c30-20-2-1-3-25(26(20)31)41-18-5-7-24(21(32)14-18)37-28(33)19(15-34-37)27(38)23-13-17-12-16(4-6-22(17)35-23)29(39)36-8-10-40-11-9-36/h1-7,12-15,35H,8-11,33H2
InChIKeyDSDPYFAWFBZHDL-UHFFFAOYSA-N
MW669.43 g/mol
LogP5.31
Rot. Bonds6

About [2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-iodophenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone

[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-iodophenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone (PubChem CID 134408955) has the molecular formula C29H22F2IN5O4 and a molecular weight of 669.43 g/mol. Its IUPAC name is [2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-iodophenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-iodophenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
PubChem CID134408955
Molecular FormulaC29H22F2IN5O4
Molecular Weight669.43 g/mol
Exact Mass669.07
IUPAC Name[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-iodophenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
SMILESNc1c(C(=O)c2cc3cc(C(=O)N4CCOCC4)ccc3[nH]2)cnn1-c1ccc(Oc2cccc(F)c2F)cc1I
InChIInChI=1S/C29H22F2IN5O4/c30-20-2-1-3-25(26(20)31)41-18-5-7-24(21(32)14-18)37-28(33)19(15-34-37)27(38)23-13-17-12-16(4-6-22(17)35-23)29(39)36-8-10-40-11-9-36/h1-7,12-15,35H,8-11,33H2
InChIKeyDSDPYFAWFBZHDL-UHFFFAOYSA-N
XLogP5.31
TPSA115.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.43
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[5-amino-4-[5-(morpholine-4-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-3-methylphenoxy]-N,N-dimethylbenzamide
CID 134409140
[2-[5-amino-1-[4-(3-bromophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
CID 118138387
[2-[5-amino-1-(4-phenoxyphenyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
CID 118138393
2-[5-amino-1-[2-chloro-4-(3-cyano-2-fluorophenoxy)phenyl]pyrazole-4-carbonyl]-1H-indole-5-carboxylic acid
CID 118138317
[2-[5-amino-1-(4-methyl-6-phenoxy-3-pyridinyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
CID 118138417
[2-[5-amino-4-[5-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-5-[2-(dimethylcarbamoyl)phenoxy]phenyl]iodanium
CID 163433037
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-(5-morpholin-4-yl-1H-indol-2-yl)methanone;1-methylpiperidin-4-amine
CID 145211014
[3-[5-amino-1-(2-chloro-4-phenoxyphenyl)pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone
CID 118138374
N-[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-5-methyl-1H-indol-6-yl]oxane-4-sulfonamide
CID 137359190
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone
CID 145211383
[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazol-4-yl]-[5-fluoro-6-[[(3-methyloxetan-3-yl)amino]sulfanylamino]-1H-indol-2-yl]methanone
CID 146258150
[2-[5-amino-1-[4-(2-fluorophenoxy)-2-methylphenyl]pyrazole-4-carbonyl]-6-[(oxan-4-ylamino)sulfanylamino]-1H-indol-5-yl] hypofluorite
CID 145211991

Frequently Asked Questions

What is the IUPAC name of [2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-iodophenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-iodophenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone (CID 134408955) is [2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-iodophenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-iodophenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-iodophenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone is Nc1c(C(=O)c2cc3cc(C(=O)N4CCOCC4)ccc3[nH]2)cnn1-c1ccc(Oc2cccc(F)c2F)cc1I.
What is the InChIKey of [2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-iodophenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
The InChIKey is DSDPYFAWFBZHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2IN5O4/c30-20-2-1-3-25(26(20)31)41-18-5-7-24(21(32)14-18)37-28(33)19(15-34-37)27(38)23-13-17-12-16(4-6-22(17)35-23)29(39)36-8-10-40-11-9-36/h1-7,12-15,35H,8-11,33H2.
What are the key properties of [2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-iodophenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone?
[2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-iodophenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone has a molecular weight of 669.43 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-amino-1-[4-(2,3-difluorophenoxy)-2-iodophenyl]pyrazole-4-carbonyl]-1H-indol-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 134408955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).