2-chloro-N-[6-(1,2-dihydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

C26H18ClF3N6O3 — CID 118393809

IUPAC2-chloro-N-[6-(1,2-dihydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1c2ncc(C(O)CO)cc2nn1-c1ccccc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1Cl
InChIInChI=1S/C26H18ClF3N6O3/c27-19-11-18(26(28,29)30)16(23-31-7-4-8-32-23)10-17(19)25(39)34-24-22-20(9-14(12-33-22)21(38)13-37)35-36(24)15-5-2-1-3-6-15/h1-12,21,37-38H,13H2,(H,34,39)
InChIKeyLUHUSFQQMLZGRN-UHFFFAOYSA-N
MW554.92 g/mol
LogP4.83
Rot. Bonds6

About 2-chloro-N-[6-(1,2-dihydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide

2-chloro-N-[6-(1,2-dihydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (PubChem CID 118393809) has the molecular formula C26H18ClF3N6O3 and a molecular weight of 554.92 g/mol. Its IUPAC name is 2-chloro-N-[6-(1,2-dihydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[6-(1,2-dihydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
PubChem CID118393809
Molecular FormulaC26H18ClF3N6O3
Molecular Weight554.92 g/mol
Exact Mass554.11
IUPAC Name2-chloro-N-[6-(1,2-dihydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1c2ncc(C(O)CO)cc2nn1-c1ccccc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1Cl
InChIInChI=1S/C26H18ClF3N6O3/c27-19-11-18(26(28,29)30)16(23-31-7-4-8-32-23)10-17(19)25(39)34-24-22-20(9-14(12-33-22)21(38)13-37)35-36(24)15-5-2-1-3-6-15/h1-12,21,37-38H,13H2,(H,34,39)
InChIKeyLUHUSFQQMLZGRN-UHFFFAOYSA-N
XLogP4.83
TPSA126.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.92
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-(1,2-dihydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[6-(1,2-dihydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide (CID 118393809) is 2-chloro-N-[6-(1,2-dihydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[6-(1,2-dihydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[6-(1,2-dihydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is O=C(Nc1c2ncc(C(O)CO)cc2nn1-c1ccccc1)c1cc(-c2ncccn2)c(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-N-[6-(1,2-dihydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
The InChIKey is LUHUSFQQMLZGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF3N6O3/c27-19-11-18(26(28,29)30)16(23-31-7-4-8-32-23)10-17(19)25(39)34-24-22-20(9-14(12-33-22)21(38)13-37)35-36(24)15-5-2-1-3-6-15/h1-12,21,37-38H,13H2,(H,34,39).
What are the key properties of 2-chloro-N-[6-(1,2-dihydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide?
2-chloro-N-[6-(1,2-dihydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide has a molecular weight of 554.92 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[6-(1,2-dihydroxyethyl)-2-phenylpyrazolo[4,3-b]pyridin-3-yl]-5-pyrimidin-2-yl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).