N-[2-chloro-4-(trifluoromethyl)phenyl]-7-(2,6-difluorophenyl)-N-ethyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine

C20H13ClF5N5 — CID 87621261

IUPACN-[2-chloro-4-(trifluoromethyl)phenyl]-7-(2,6-difluorophenyl)-N-ethyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine
SMILESCCN(c1nc(-c2c(F)cccc2F)c2[nH]ncc2n1)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H13ClF5N5/c1-2-31(15-7-6-10(8-11(15)21)20(24,25)26)19-28-14-9-27-30-17(14)18(29-19)16-12(22)4-3-5-13(16)23/h3-9H,2H2,1H3,(H,27,30)
InChIKeyONUNDBKQKFRYOV-UHFFFAOYSA-N
MW453.80 g/mol
LogP6.13
Rot. Bonds4

About N-[2-chloro-4-(trifluoromethyl)phenyl]-7-(2,6-difluorophenyl)-N-ethyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine

N-[2-chloro-4-(trifluoromethyl)phenyl]-7-(2,6-difluorophenyl)-N-ethyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine (PubChem CID 87621261) has the molecular formula C20H13ClF5N5 and a molecular weight of 453.80 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-7-(2,6-difluorophenyl)-N-ethyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[2-chloro-4-(trifluoromethyl)phenyl]-7-(2,6-difluorophenyl)-N-ethyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine
PubChem CID87621261
Molecular FormulaC20H13ClF5N5
Molecular Weight453.80 g/mol
Exact Mass453.08
IUPAC NameN-[2-chloro-4-(trifluoromethyl)phenyl]-7-(2,6-difluorophenyl)-N-ethyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine
SMILESCCN(c1nc(-c2c(F)cccc2F)c2[nH]ncc2n1)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H13ClF5N5/c1-2-31(15-7-6-10(8-11(15)21)20(24,25)26)19-28-14-9-27-30-17(14)18(29-19)16-12(22)4-3-5-13(16)23/h3-9H,2H2,1H3,(H,27,30)
InChIKeyONUNDBKQKFRYOV-UHFFFAOYSA-N
XLogP6.13
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.80
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-7-(2,6-difluorophenyl)-N-ethyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-7-(2,6-difluorophenyl)-N-ethyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine (CID 87621261) is N-[2-chloro-4-(trifluoromethyl)phenyl]-7-(2,6-difluorophenyl)-N-ethyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-7-(2,6-difluorophenyl)-N-ethyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-7-(2,6-difluorophenyl)-N-ethyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine is CCN(c1nc(-c2c(F)cccc2F)c2[nH]ncc2n1)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-7-(2,6-difluorophenyl)-N-ethyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is ONUNDBKQKFRYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF5N5/c1-2-31(15-7-6-10(8-11(15)21)20(24,25)26)19-28-14-9-27-30-17(14)18(29-19)16-12(22)4-3-5-13(16)23/h3-9H,2H2,1H3,(H,27,30).
What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-7-(2,6-difluorophenyl)-N-ethyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine?
N-[2-chloro-4-(trifluoromethyl)phenyl]-7-(2,6-difluorophenyl)-N-ethyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 453.80 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-7-(2,6-difluorophenyl)-N-ethyl-1H-pyrazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 87621261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).