7-chloro-2-[3-cyclopropyl-5-(difluoromethyl)-2-pyridinyl]-8-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one

C26H16ClF5N4O2S — CID 176750570

IUPAC7-chloro-2-[3-cyclopropyl-5-(difluoromethyl)-2-pyridinyl]-8-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(nc(-c3ncc(C(F)F)cc3C3CC3)n1Cc1ccc(C(F)(F)F)nc1)sc1c(O)c(Cl)ccc12
InChIInChI=1S/C26H16ClF5N4O2S/c27-16-5-4-14-18-24(39-21(14)20(16)37)35-23(19-15(12-2-3-12)7-13(9-34-19)22(28)29)36(25(18)38)10-11-1-6-17(33-8-11)26(30,31)32/h1,4-9,12,22,37H,2-3,10H2
InChIKeyITXBEHKSEJOAAI-UHFFFAOYSA-N
MW578.95 g/mol
LogP7.31
Rot. Bonds5

About 7-chloro-2-[3-cyclopropyl-5-(difluoromethyl)-2-pyridinyl]-8-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one

7-chloro-2-[3-cyclopropyl-5-(difluoromethyl)-2-pyridinyl]-8-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 176750570) has the molecular formula C26H16ClF5N4O2S and a molecular weight of 578.95 g/mol. Its IUPAC name is 7-chloro-2-[3-cyclopropyl-5-(difluoromethyl)-2-pyridinyl]-8-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-chloro-2-[3-cyclopropyl-5-(difluoromethyl)-2-pyridinyl]-8-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID176750570
Molecular FormulaC26H16ClF5N4O2S
Molecular Weight578.95 g/mol
Exact Mass578.06
IUPAC Name7-chloro-2-[3-cyclopropyl-5-(difluoromethyl)-2-pyridinyl]-8-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(nc(-c3ncc(C(F)F)cc3C3CC3)n1Cc1ccc(C(F)(F)F)nc1)sc1c(O)c(Cl)ccc12
InChIInChI=1S/C26H16ClF5N4O2S/c27-16-5-4-14-18-24(39-21(14)20(16)37)35-23(19-15(12-2-3-12)7-13(9-34-19)22(28)29)36(25(18)38)10-11-1-6-17(33-8-11)26(30,31)32/h1,4-9,12,22,37H,2-3,10H2
InChIKeyITXBEHKSEJOAAI-UHFFFAOYSA-N
XLogP7.31
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.95
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[3-cyclopropyl-5-(difluoromethyl)-2-pyridinyl]-8-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-chloro-2-[3-cyclopropyl-5-(difluoromethyl)-2-pyridinyl]-8-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 176750570) is 7-chloro-2-[3-cyclopropyl-5-(difluoromethyl)-2-pyridinyl]-8-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-chloro-2-[3-cyclopropyl-5-(difluoromethyl)-2-pyridinyl]-8-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-chloro-2-[3-cyclopropyl-5-(difluoromethyl)-2-pyridinyl]-8-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=c1c2c(nc(-c3ncc(C(F)F)cc3C3CC3)n1Cc1ccc(C(F)(F)F)nc1)sc1c(O)c(Cl)ccc12.
What is the InChIKey of 7-chloro-2-[3-cyclopropyl-5-(difluoromethyl)-2-pyridinyl]-8-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is ITXBEHKSEJOAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClF5N4O2S/c27-16-5-4-14-18-24(39-21(14)20(16)37)35-23(19-15(12-2-3-12)7-13(9-34-19)22(28)29)36(25(18)38)10-11-1-6-17(33-8-11)26(30,31)32/h1,4-9,12,22,37H,2-3,10H2.
What are the key properties of 7-chloro-2-[3-cyclopropyl-5-(difluoromethyl)-2-pyridinyl]-8-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-chloro-2-[3-cyclopropyl-5-(difluoromethyl)-2-pyridinyl]-8-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 578.95 g/mol, XLogP of 7.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[3-cyclopropyl-5-(difluoromethyl)-2-pyridinyl]-8-hydroxy-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 176750570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).