1-[5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone

C17H12ClF6N5O — CID 58812705

IUPAC1-[5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCC(=O)c1cnn2c(NC(C)C(F)(F)F)c(-c3ncccc3C(F)(F)F)c(Cl)nc12
InChIInChI=1S/C17H12ClF6N5O/c1-7(30)9-6-26-29-14(9)28-13(18)11(15(29)27-8(2)16(19,20)21)12-10(17(22,23)24)4-3-5-25-12/h3-6,8,27H,1-2H3
InChIKeyYOCXLSDZWOUYEC-UHFFFAOYSA-N
MW451.76 g/mol
LogP5.03
Rot. Bonds4

About 1-[5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone

1-[5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (PubChem CID 58812705) has the molecular formula C17H12ClF6N5O and a molecular weight of 451.76 g/mol. Its IUPAC name is 1-[5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
PubChem CID58812705
Molecular FormulaC17H12ClF6N5O
Molecular Weight451.76 g/mol
Exact Mass451.06
IUPAC Name1-[5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCC(=O)c1cnn2c(NC(C)C(F)(F)F)c(-c3ncccc3C(F)(F)F)c(Cl)nc12
InChIInChI=1S/C17H12ClF6N5O/c1-7(30)9-6-26-29-14(9)28-13(18)11(15(29)27-8(2)16(19,20)21)12-10(17(22,23)24)4-3-5-25-12/h3-6,8,27H,1-2H3
InChIKeyYOCXLSDZWOUYEC-UHFFFAOYSA-N
XLogP5.03
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.76
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The IUPAC name of 1-[5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (CID 58812705) is 1-[5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.
What is the SMILES notation for 1-[5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The canonical SMILES for 1-[5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is CC(=O)c1cnn2c(NC(C)C(F)(F)F)c(-c3ncccc3C(F)(F)F)c(Cl)nc12.
What is the InChIKey of 1-[5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The InChIKey is YOCXLSDZWOUYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF6N5O/c1-7(30)9-6-26-29-14(9)28-13(18)11(15(29)27-8(2)16(19,20)21)12-10(17(22,23)24)4-3-5-25-12/h3-6,8,27H,1-2H3.
What are the key properties of 1-[5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
1-[5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone has a molecular weight of 451.76 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-6-[3-(trifluoromethyl)-2-pyridinyl]-7-(1,1,1-trifluoropropan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is sourced from PubChem (CID 58812705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).