tert-butyl N-ethyl-N-[[4-methyl-5-[3-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;N-[[4-methyl-5-[3-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine

C64H66F6N12O3 — CID 159249577

IUPACtert-butyl N-ethyl-N-[[4-methyl-5-[3-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;N-[[4-methyl-5-[3-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine
SMILESCCN(Cc1cncc(-c2ccc3c(c2)c(-c2nc(-c4ccc(C(F)(F)F)cc4)c(C)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C.CCNCc1cncc(-c2ccc3[nH]nc(-c4nc(-c5ccc(C(F)(F)F)cc5)c(C)[nH]4)c3c2)c1C
InChIInChI=1S/C37H41F3N6O3.C27H25F3N6/c1-7-45(35(47)49-36(4,5)6)21-26-19-41-20-29(22(26)2)25-13-16-30-28(18-25)33(44-46(30)31-10-8-9-17-48-31)34-42-23(3)32(43-34)24-11-14-27(15-12-24)37(38,39)40;1-4-31-12-19-13-32-14-22(15(19)2)18-7-10-23-21(11-18)25(36-35-23)26-33-16(3)24(34-26)17-5-8-20(9-6-17)27(28,29)30/h11-16,18-20,31H,7-10,17,21H2,1-6H3,(H,42,43);5-11,13-14,31H,4,12H2,1-3H3,(H,33,34)(H,35,36)
InChIKeyKVCRVSWIJRAZPR-UHFFFAOYSA-N
MW1165.30 g/mol
LogP15.67
Rot. Bonds13

About tert-butyl N-ethyl-N-[[4-methyl-5-[3-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;N-[[4-methyl-5-[3-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine

tert-butyl N-ethyl-N-[[4-methyl-5-[3-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;N-[[4-methyl-5-[3-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine (PubChem CID 159249577) has the molecular formula C64H66F6N12O3 and a molecular weight of 1165.30 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[[4-methyl-5-[3-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;N-[[4-methyl-5-[3-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[[4-methyl-5-[3-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;N-[[4-methyl-5-[3-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine
PubChem CID159249577
Molecular FormulaC64H66F6N12O3
Molecular Weight1165.30 g/mol
Exact Mass1164.53
IUPAC Nametert-butyl N-ethyl-N-[[4-methyl-5-[3-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;N-[[4-methyl-5-[3-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine
SMILESCCN(Cc1cncc(-c2ccc3c(c2)c(-c2nc(-c4ccc(C(F)(F)F)cc4)c(C)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C.CCNCc1cncc(-c2ccc3[nH]nc(-c4nc(-c5ccc(C(F)(F)F)cc5)c(C)[nH]4)c3c2)c1C
InChIInChI=1S/C37H41F3N6O3.C27H25F3N6/c1-7-45(35(47)49-36(4,5)6)21-26-19-41-20-29(22(26)2)25-13-16-30-28(18-25)33(44-46(30)31-10-8-9-17-48-31)34-42-23(3)32(43-34)24-11-14-27(15-12-24)37(38,39)40;1-4-31-12-19-13-32-14-22(15(19)2)18-7-10-23-21(11-18)25(36-35-23)26-33-16(3)24(34-26)17-5-8-20(9-6-17)27(28,29)30/h11-16,18-20,31H,7-10,17,21H2,1-6H3,(H,42,43);5-11,13-14,31H,4,12H2,1-3H3,(H,33,34)(H,35,36)
InChIKeyKVCRVSWIJRAZPR-UHFFFAOYSA-N
XLogP15.67
TPSA180.44 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.30
LogP ≤ 515.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-ethyl-N-[[4-methyl-5-[3-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;N-[[4-methyl-5-[3-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine with MolForge

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Launch Full Analysis

Related Compounds

2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[[5-(trifluoromethyl)-1H-indazol-4-yl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 163206635
US20240294551, Example 75
CID 172142823
tert-butyl (1S,4S)-5-[3,5-difluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 49836426
tert-butyl (1R,4R)-5-[3-fluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177935
tert-butyl (1R,4R)-5-[4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177941
tert-butyl (1R,4R)-5-[3-fluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177953
tert-butyl (1R,4R)-5-[3,5-difluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177978
tert-butyl (1R,4R)-5-[3,5-difluoro-4-[3-(1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59177990
5-{4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-yl-pyrazolo[1,5-a]pyrimidin-7-yl]-phenyl}-2,5-diaza-bicyclo[2.2.1]-heptane-2-carboxylic acid tert-butyl ester
CID 66877636
5-{4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-yl-pyrazolo[1,5-a]pyrimidin-5-yl]-phenyl}-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid tert-butyl ester
CID 66878244
tert-butyl 5-[3,5-difluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66878337
tert-butyl (1S,4S)-5-[3,5-difluoro-4-[3-(7-fluoro-1H-indazol-4-yl)-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66878338

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[[4-methyl-5-[3-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;N-[[4-methyl-5-[3-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine?
The IUPAC name of tert-butyl N-ethyl-N-[[4-methyl-5-[3-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;N-[[4-methyl-5-[3-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine (CID 159249577) is tert-butyl N-ethyl-N-[[4-methyl-5-[3-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;N-[[4-methyl-5-[3-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine.
What is the SMILES notation for tert-butyl N-ethyl-N-[[4-methyl-5-[3-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;N-[[4-methyl-5-[3-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine?
The canonical SMILES for tert-butyl N-ethyl-N-[[4-methyl-5-[3-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;N-[[4-methyl-5-[3-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine is CCN(Cc1cncc(-c2ccc3c(c2)c(-c2nc(-c4ccc(C(F)(F)F)cc4)c(C)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C.CCNCc1cncc(-c2ccc3[nH]nc(-c4nc(-c5ccc(C(F)(F)F)cc5)c(C)[nH]4)c3c2)c1C.
What is the InChIKey of tert-butyl N-ethyl-N-[[4-methyl-5-[3-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;N-[[4-methyl-5-[3-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine?
The InChIKey is KVCRVSWIJRAZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F3N6O3.C27H25F3N6/c1-7-45(35(47)49-36(4,5)6)21-26-19-41-20-29(22(26)2)25-13-16-30-28(18-25)33(44-46(30)31-10-8-9-17-48-31)34-42-23(3)32(43-34)24-11-14-27(15-12-24)37(38,39)40;1-4-31-12-19-13-32-14-22(15(19)2)18-7-10-23-21(11-18)25(36-35-23)26-33-16(3)24(34-26)17-5-8-20(9-6-17)27(28,29)30/h11-16,18-20,31H,7-10,17,21H2,1-6H3,(H,42,43);5-11,13-14,31H,4,12H2,1-3H3,(H,33,34)(H,35,36).
What are the key properties of tert-butyl N-ethyl-N-[[4-methyl-5-[3-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;N-[[4-methyl-5-[3-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine?
tert-butyl N-ethyl-N-[[4-methyl-5-[3-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;N-[[4-methyl-5-[3-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine has a molecular weight of 1165.30 g/mol, XLogP of 15.67, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[[4-methyl-5-[3-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-3-pyridinyl]methyl]carbamate;N-[[4-methyl-5-[3-[5-methyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 159249577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).