3-ethyl-N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-4-iodo-N,1-dimethylpyrazole-5-carboxamide

C28H32IN7O3 — CID 177062696

IUPAC3-ethyl-N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-4-iodo-N,1-dimethylpyrazole-5-carboxamide
SMILESC#Cc1nn(C2CCCCO2)c2ccc(-c3cnn(C)c3OCCN(C)C(=O)c3c(I)c(CC)nn3C)cc12
InChIInChI=1S/C28H32IN7O3/c1-6-21-19-16-18(11-12-23(19)36(32-21)24-10-8-9-14-38-24)20-17-30-35(5)28(20)39-15-13-33(3)27(37)26-25(29)22(7-2)31-34(26)4/h1,11-12,16-17,24H,7-10,13-15H2,2-5H3
InChIKeyHLYUAAACMHIDMK-UHFFFAOYSA-N
MW641.51 g/mol
LogP4.17
Rot. Bonds8

About 3-ethyl-N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-4-iodo-N,1-dimethylpyrazole-5-carboxamide

3-ethyl-N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-4-iodo-N,1-dimethylpyrazole-5-carboxamide (PubChem CID 177062696) has the molecular formula C28H32IN7O3 and a molecular weight of 641.51 g/mol. Its IUPAC name is 3-ethyl-N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-4-iodo-N,1-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-4-iodo-N,1-dimethylpyrazole-5-carboxamide
PubChem CID177062696
Molecular FormulaC28H32IN7O3
Molecular Weight641.51 g/mol
Exact Mass641.16
IUPAC Name3-ethyl-N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-4-iodo-N,1-dimethylpyrazole-5-carboxamide
SMILESC#Cc1nn(C2CCCCO2)c2ccc(-c3cnn(C)c3OCCN(C)C(=O)c3c(I)c(CC)nn3C)cc12
InChIInChI=1S/C28H32IN7O3/c1-6-21-19-16-18(11-12-23(19)36(32-21)24-10-8-9-14-38-24)20-17-30-35(5)28(20)39-15-13-33(3)27(37)26-25(29)22(7-2)31-34(26)4/h1,11-12,16-17,24H,7-10,13-15H2,2-5H3
InChIKeyHLYUAAACMHIDMK-UHFFFAOYSA-N
XLogP4.17
TPSA92.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.51
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-ethyl-N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-4-iodo-N,1-dimethylpyrazole-5-carboxamide with MolForge

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Related Compounds

tert-butyl N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-N-[(4-iodo-1,3-dimethylpyrazol-5-yl)methyl]carbamate
CID 170434573
(3S)-1-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-3-hydroxypyrrolidin-2-one
CID 170434622
3-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxybutyl methanesulfonate
CID 170434649
(2S)-N-[(5-iodo-1-methylpyrazol-4-yl)methyl]-N-methyl-2-[1-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]pyrazol-5-yl]oxypropan-1-amine
CID 170618283
3-ethynyl-1-[(2S)-oxan-2-yl]indazole-5-carboxylic acid
CID 124673269
(2S)-N-[(3-iodo-1,5-dimethylpyrazol-4-yl)methyl]-2-[1-methyl-4-[1-(oxan-2-yl)-3-[2-tri(propan-2-yl)silylethynyl]indazol-5-yl]pyrazol-5-yl]oxy-N-propan-2-ylpropan-1-amine
CID 170617987
1-tert-butyl-1-[[4-[3-ethenyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]methyl]hydrazine
CID 170432337
methyl 4-[3-[4-[3-ethenyl-1-(oxan-2-yl)pyrazolo[3,4-c]pyridin-5-yl]-1-methylpyrazol-5-yl]oxypropoxy]-3-iodobenzoate
CID 169094984
(17E)-5,15-dimethyl-21-(oxan-2-yl)-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19,22(26),23-nonaene
CID 170449784
(8S,17E)-5,8,13-trimethyl-21-(oxan-2-yl)-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaene-15-carboxylic acid
CID 170618233
N-[2-[4-(3-ethenylimidazo[1,2-a]pyrazin-6-yl)-1-methylpyrazol-5-yl]oxyethyl]-5-ethyl-N,2,4-trimethylpyrazole-3-carboxamide
CID 177367340
ethyl 3-iodo-1-(oxan-2-yl)indazole-5-carboxylate
CID 165127694

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-4-iodo-N,1-dimethylpyrazole-5-carboxamide?
The IUPAC name of 3-ethyl-N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-4-iodo-N,1-dimethylpyrazole-5-carboxamide (CID 177062696) is 3-ethyl-N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-4-iodo-N,1-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 3-ethyl-N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-4-iodo-N,1-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 3-ethyl-N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-4-iodo-N,1-dimethylpyrazole-5-carboxamide is C#Cc1nn(C2CCCCO2)c2ccc(-c3cnn(C)c3OCCN(C)C(=O)c3c(I)c(CC)nn3C)cc12.
What is the InChIKey of 3-ethyl-N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-4-iodo-N,1-dimethylpyrazole-5-carboxamide?
The InChIKey is HLYUAAACMHIDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32IN7O3/c1-6-21-19-16-18(11-12-23(19)36(32-21)24-10-8-9-14-38-24)20-17-30-35(5)28(20)39-15-13-33(3)27(37)26-25(29)22(7-2)31-34(26)4/h1,11-12,16-17,24H,7-10,13-15H2,2-5H3.
What are the key properties of 3-ethyl-N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-4-iodo-N,1-dimethylpyrazole-5-carboxamide?
3-ethyl-N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-4-iodo-N,1-dimethylpyrazole-5-carboxamide has a molecular weight of 641.51 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[2-[4-[3-ethynyl-1-(oxan-2-yl)indazol-5-yl]-1-methylpyrazol-5-yl]oxyethyl]-4-iodo-N,1-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 177062696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).