tert-butyl N-[4-[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]-3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl]-N-ethylcarbamate

C23H23ClF4N6O2 — CID 162404916

IUPACtert-butyl N-[4-[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]-3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1ncc(Cl)c(-n3cc(CN)c(C(F)(F)F)n3)c12
InChIInChI=1S/C23H23ClF4N6O2/c1-5-33(21(35)36-22(2,3)4)15-7-12(25)6-13-16-18(14(24)9-30-20(16)31-17(13)15)34-10-11(8-29)19(32-34)23(26,27)28/h6-7,9-10H,5,8,29H2,1-4H3,(H,30,31)
InChIKeyREMISIAQPAYUTG-UHFFFAOYSA-N
MW526.92 g/mol
LogP5.93
Rot. Bonds4

About tert-butyl N-[4-[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]-3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl]-N-ethylcarbamate

tert-butyl N-[4-[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]-3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl]-N-ethylcarbamate (PubChem CID 162404916) has the molecular formula C23H23ClF4N6O2 and a molecular weight of 526.92 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]-3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]-3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl]-N-ethylcarbamate
PubChem CID162404916
Molecular FormulaC23H23ClF4N6O2
Molecular Weight526.92 g/mol
Exact Mass526.15
IUPAC Nametert-butyl N-[4-[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]-3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1ncc(Cl)c(-n3cc(CN)c(C(F)(F)F)n3)c12
InChIInChI=1S/C23H23ClF4N6O2/c1-5-33(21(35)36-22(2,3)4)15-7-12(25)6-13-16-18(14(24)9-30-20(16)31-17(13)15)34-10-11(8-29)19(32-34)23(26,27)28/h6-7,9-10H,5,8,29H2,1-4H3,(H,30,31)
InChIKeyREMISIAQPAYUTG-UHFFFAOYSA-N
XLogP5.93
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.92
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5-[8-(ethylamino)-6-fluoranyl-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]oxy-2,2-dimethyl-propanoic acid
CID 146646648
N-ethyl-6-fluoro-3-(2-methoxypyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
CID 146596268
5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidine-2-carboxamide
CID 146596295
3-(2-aminopyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
CID 146596836
N-ethyl-6-fluoro-3-pyrimidin-5-yl-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
CID 146597322
2-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]propan-2-ol
CID 146597374
N-ethyl-6-fluoro-3-[2-(methylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
CID 146597414
3-(2-ethoxypyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
CID 146646134
3-(5-aminopyridin-3-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
CID 146646535
N-ethyl-6-fluoro-3-(2-methylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
CID 146646638
5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-N'-methylpyridine-3-carboximidamide
CID 162668758
1-(2-chlorophenyl)-3-(3-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl)phenyl)urea
CID 44587531

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]-3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[4-[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]-3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl]-N-ethylcarbamate (CID 162404916) is tert-butyl N-[4-[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]-3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]-3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[4-[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]-3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl]-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1ncc(Cl)c(-n3cc(CN)c(C(F)(F)F)n3)c12.
What is the InChIKey of tert-butyl N-[4-[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]-3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl]-N-ethylcarbamate?
The InChIKey is REMISIAQPAYUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF4N6O2/c1-5-33(21(35)36-22(2,3)4)15-7-12(25)6-13-16-18(14(24)9-30-20(16)31-17(13)15)34-10-11(8-29)19(32-34)23(26,27)28/h6-7,9-10H,5,8,29H2,1-4H3,(H,30,31).
What are the key properties of tert-butyl N-[4-[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]-3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl]-N-ethylcarbamate?
tert-butyl N-[4-[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]-3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl]-N-ethylcarbamate has a molecular weight of 526.92 g/mol, XLogP of 5.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-(aminomethyl)-3-(trifluoromethyl)pyrazol-1-yl]-3-chloro-6-fluoro-9H-pyrido[2,3-b]indol-8-yl]-N-ethylcarbamate is sourced from PubChem (CID 162404916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).