1-[2-chloro-7-[(1R)-1-hydroxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[2-chloro-7-[(1R)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one

C45H36Cl2F6N14O4 — CID 158011568

IUPAC1-[2-chloro-7-[(1R)-1-hydroxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[2-chloro-7-[(1R)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
SMILESC[C@@H](O)c1c(CC(=O)Cc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2cc(Cl)nn12.C[C@@H](OCc1ccccc1)c1c(CC(=O)Cc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C26H21ClF3N7O2.C19H15ClF3N7O2/c1-16(39-15-17-5-3-2-4-6-17)24-19(14-31-23-12-22(27)35-36(23)24)11-20(38)9-18-10-21(26(28,29)30)25(32-13-18)37-33-7-8-34-37;1-10(31)17-12(9-24-16-7-15(20)28-29(16)17)6-13(32)4-11-5-14(19(21,22)23)18(25-8-11)30-26-2-3-27-30/h2-8,10,12-14,16H,9,11,15H2,1H3;2-3,5,7-10,31H,4,6H2,1H3/t16-;10-/m11/s1
InChIKeyFEYHMDBJHQCTSR-FSEUIZJCSA-N
MW1021.77 g/mol
LogP7.79
Rot. Bonds15

About 1-[2-chloro-7-[(1R)-1-hydroxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[2-chloro-7-[(1R)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one

1-[2-chloro-7-[(1R)-1-hydroxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[2-chloro-7-[(1R)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one (PubChem CID 158011568) has the molecular formula C45H36Cl2F6N14O4 and a molecular weight of 1021.77 g/mol. Its IUPAC name is 1-[2-chloro-7-[(1R)-1-hydroxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[2-chloro-7-[(1R)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one.

Molecular Properties

Compound Name1-[2-chloro-7-[(1R)-1-hydroxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[2-chloro-7-[(1R)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
PubChem CID158011568
Molecular FormulaC45H36Cl2F6N14O4
Molecular Weight1021.77 g/mol
Exact Mass1020.23
IUPAC Name1-[2-chloro-7-[(1R)-1-hydroxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[2-chloro-7-[(1R)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
SMILESC[C@@H](O)c1c(CC(=O)Cc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2cc(Cl)nn12.C[C@@H](OCc1ccccc1)c1c(CC(=O)Cc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2cc(Cl)nn12
InChIInChI=1S/C26H21ClF3N7O2.C19H15ClF3N7O2/c1-16(39-15-17-5-3-2-4-6-17)24-19(14-31-23-12-22(27)35-36(23)24)11-20(38)9-18-10-21(26(28,29)30)25(32-13-18)37-33-7-8-34-37;1-10(31)17-12(9-24-16-7-15(20)28-29(16)17)6-13(32)4-11-5-14(19(21,22)23)18(25-8-11)30-26-2-3-27-30/h2-8,10,12-14,16H,9,11,15H2,1H3;2-3,5,7-10,31H,4,6H2,1H3/t16-;10-/m11/s1
InChIKeyFEYHMDBJHQCTSR-FSEUIZJCSA-N
XLogP7.79
TPSA211.18 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.77
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Analyze 1-[2-chloro-7-[(1R)-1-hydroxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[2-chloro-7-[(1R)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-7-[(1R)-1-hydroxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[2-chloro-7-[(1R)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?
The IUPAC name of 1-[2-chloro-7-[(1R)-1-hydroxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[2-chloro-7-[(1R)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one (CID 158011568) is 1-[2-chloro-7-[(1R)-1-hydroxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[2-chloro-7-[(1R)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one.
What is the SMILES notation for 1-[2-chloro-7-[(1R)-1-hydroxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[2-chloro-7-[(1R)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?
The canonical SMILES for 1-[2-chloro-7-[(1R)-1-hydroxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[2-chloro-7-[(1R)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one is C[C@@H](O)c1c(CC(=O)Cc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2cc(Cl)nn12.C[C@@H](OCc1ccccc1)c1c(CC(=O)Cc2cnc(-n3nccn3)c(C(F)(F)F)c2)cnc2cc(Cl)nn12.
What is the InChIKey of 1-[2-chloro-7-[(1R)-1-hydroxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[2-chloro-7-[(1R)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?
The InChIKey is FEYHMDBJHQCTSR-FSEUIZJCSA-N. The full InChI is InChI=1S/C26H21ClF3N7O2.C19H15ClF3N7O2/c1-16(39-15-17-5-3-2-4-6-17)24-19(14-31-23-12-22(27)35-36(23)24)11-20(38)9-18-10-21(26(28,29)30)25(32-13-18)37-33-7-8-34-37;1-10(31)17-12(9-24-16-7-15(20)28-29(16)17)6-13(32)4-11-5-14(19(21,22)23)18(25-8-11)30-26-2-3-27-30/h2-8,10,12-14,16H,9,11,15H2,1H3;2-3,5,7-10,31H,4,6H2,1H3/t16-;10-/m11/s1.
What are the key properties of 1-[2-chloro-7-[(1R)-1-hydroxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[2-chloro-7-[(1R)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?
1-[2-chloro-7-[(1R)-1-hydroxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[2-chloro-7-[(1R)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one has a molecular weight of 1021.77 g/mol, XLogP of 7.79, 15 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-7-[(1R)-1-hydroxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[2-chloro-7-[(1R)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one is sourced from PubChem (CID 158011568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).