2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(trifluoromethoxy)ethyl]-1H-indole-6-carboxamide

C21H21ClF3N7O2 — CID 137253856

IUPAC2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(trifluoromethoxy)ethyl]-1H-indole-6-carboxamide
SMILESCC(C)(C)n1nc(-c2[nH]c3cc(C(=O)NCCOC(F)(F)F)ccc3c2Cl)c2c(N)ncnc21
InChIInChI=1S/C21H21ClF3N7O2/c1-20(2,3)32-18-13(17(26)28-9-29-18)15(31-32)16-14(22)11-5-4-10(8-12(11)30-16)19(33)27-6-7-34-21(23,24)25/h4-5,8-9,30H,6-7H2,1-3H3,(H,27,33)(H2,26,28,29)
InChIKeyBGAAKPTZROFBIL-UHFFFAOYSA-N
MW495.89 g/mol
LogP4.23
Rot. Bonds5

About 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(trifluoromethoxy)ethyl]-1H-indole-6-carboxamide

2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(trifluoromethoxy)ethyl]-1H-indole-6-carboxamide (PubChem CID 137253856) has the molecular formula C21H21ClF3N7O2 and a molecular weight of 495.89 g/mol. Its IUPAC name is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(trifluoromethoxy)ethyl]-1H-indole-6-carboxamide.

Molecular Properties

Compound Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(trifluoromethoxy)ethyl]-1H-indole-6-carboxamide
PubChem CID137253856
Molecular FormulaC21H21ClF3N7O2
Molecular Weight495.89 g/mol
Exact Mass495.14
IUPAC Name2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(trifluoromethoxy)ethyl]-1H-indole-6-carboxamide
SMILESCC(C)(C)n1nc(-c2[nH]c3cc(C(=O)NCCOC(F)(F)F)ccc3c2Cl)c2c(N)ncnc21
InChIInChI=1S/C21H21ClF3N7O2/c1-20(2,3)32-18-13(17(26)28-9-29-18)15(31-32)16-14(22)11-5-4-10(8-12(11)30-16)19(33)27-6-7-34-21(23,24)25/h4-5,8-9,30H,6-7H2,1-3H3,(H,27,33)(H2,26,28,29)
InChIKeyBGAAKPTZROFBIL-UHFFFAOYSA-N
XLogP4.23
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.89
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(trifluoromethoxy)ethyl]-1H-indole-6-carboxamide?
The IUPAC name of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(trifluoromethoxy)ethyl]-1H-indole-6-carboxamide (CID 137253856) is 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(trifluoromethoxy)ethyl]-1H-indole-6-carboxamide.
What is the SMILES notation for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(trifluoromethoxy)ethyl]-1H-indole-6-carboxamide?
The canonical SMILES for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(trifluoromethoxy)ethyl]-1H-indole-6-carboxamide is CC(C)(C)n1nc(-c2[nH]c3cc(C(=O)NCCOC(F)(F)F)ccc3c2Cl)c2c(N)ncnc21.
What is the InChIKey of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(trifluoromethoxy)ethyl]-1H-indole-6-carboxamide?
The InChIKey is BGAAKPTZROFBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N7O2/c1-20(2,3)32-18-13(17(26)28-9-29-18)15(31-32)16-14(22)11-5-4-10(8-12(11)30-16)19(33)27-6-7-34-21(23,24)25/h4-5,8-9,30H,6-7H2,1-3H3,(H,27,33)(H2,26,28,29).
What are the key properties of 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(trifluoromethoxy)ethyl]-1H-indole-6-carboxamide?
2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(trifluoromethoxy)ethyl]-1H-indole-6-carboxamide has a molecular weight of 495.89 g/mol, XLogP of 4.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-N-[2-(trifluoromethoxy)ethyl]-1H-indole-6-carboxamide is sourced from PubChem (CID 137253856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).