2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide

C19H15ClF3N7O — CID 138522671

IUPAC2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide
SMILESNc1ncnc2c1c(-c1[nH]c3cc(C(=O)NC4CC4)ccc3c1Cl)nn2CC(F)(F)F
InChIInChI=1S/C19H15ClF3N7O/c20-13-10-4-1-8(18(31)27-9-2-3-9)5-11(10)28-15(13)14-12-16(24)25-7-26-17(12)30(29-14)6-19(21,22)23/h1,4-5,7,9,28H,2-3,6H2,(H,27,31)(H2,24,25,26)
InChIKeyGQUOAHIGQHGQDG-UHFFFAOYSA-N
MW449.82 g/mol
LogP3.66
Rot. Bonds4

About 2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide

2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide (PubChem CID 138522671) has the molecular formula C19H15ClF3N7O and a molecular weight of 449.82 g/mol. Its IUPAC name is 2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide.

Molecular Properties

Compound Name2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide
PubChem CID138522671
Molecular FormulaC19H15ClF3N7O
Molecular Weight449.82 g/mol
Exact Mass449.10
IUPAC Name2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide
SMILESNc1ncnc2c1c(-c1[nH]c3cc(C(=O)NC4CC4)ccc3c1Cl)nn2CC(F)(F)F
InChIInChI=1S/C19H15ClF3N7O/c20-13-10-4-1-8(18(31)27-9-2-3-9)5-11(10)28-15(13)14-12-16(24)25-7-26-17(12)30(29-14)6-19(21,22)23/h1,4-5,7,9,28H,2-3,6H2,(H,27,31)(H2,24,25,26)
InChIKeyGQUOAHIGQHGQDG-UHFFFAOYSA-N
XLogP3.66
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.82
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide?
The IUPAC name of 2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide (CID 138522671) is 2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide.
What is the SMILES notation for 2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide?
The canonical SMILES for 2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide is Nc1ncnc2c1c(-c1[nH]c3cc(C(=O)NC4CC4)ccc3c1Cl)nn2CC(F)(F)F.
What is the InChIKey of 2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide?
The InChIKey is GQUOAHIGQHGQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N7O/c20-13-10-4-1-8(18(31)27-9-2-3-9)5-11(10)28-15(13)14-12-16(24)25-7-26-17(12)30(29-14)6-19(21,22)23/h1,4-5,7,9,28H,2-3,6H2,(H,27,31)(H2,24,25,26).
What are the key properties of 2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide?
2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide has a molecular weight of 449.82 g/mol, XLogP of 3.66, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-3-chloro-N-cyclopropyl-1H-indole-6-carboxamide is sourced from PubChem (CID 138522671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).