(7R)-7-[(1-methylpyrazol-4-yl)methylamino]-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H22F3N5OS — CID 30854432

IUPAC(7R)-7-[(1-methylpyrazol-4-yl)methylamino]-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCn1cc(CN[C@@H]2CCc3c(sc4ncn(Cc5cccc(C(F)(F)F)c5)c(=O)c34)C2)cn1
InChIInChI=1S/C23H22F3N5OS/c1-30-11-15(10-29-30)9-27-17-5-6-18-19(8-17)33-21-20(18)22(32)31(13-28-21)12-14-3-2-4-16(7-14)23(24,25)26/h2-4,7,10-11,13,17,27H,5-6,8-9,12H2,1H3/t17-/m1/s1
InChIKeyPUAFXKXPGAHCIJ-QGZVFWFLSA-N
MW473.52 g/mol
LogP3.91
Rot. Bonds5

About (7R)-7-[(1-methylpyrazol-4-yl)methylamino]-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

(7R)-7-[(1-methylpyrazol-4-yl)methylamino]-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 30854432) has the molecular formula C23H22F3N5OS and a molecular weight of 473.52 g/mol. Its IUPAC name is (7R)-7-[(1-methylpyrazol-4-yl)methylamino]-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(7R)-7-[(1-methylpyrazol-4-yl)methylamino]-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID30854432
Molecular FormulaC23H22F3N5OS
Molecular Weight473.52 g/mol
Exact Mass473.15
IUPAC Name(7R)-7-[(1-methylpyrazol-4-yl)methylamino]-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCn1cc(CN[C@@H]2CCc3c(sc4ncn(Cc5cccc(C(F)(F)F)c5)c(=O)c34)C2)cn1
InChIInChI=1S/C23H22F3N5OS/c1-30-11-15(10-29-30)9-27-17-5-6-18-19(8-17)33-21-20(18)22(32)31(13-28-21)12-14-3-2-4-16(7-14)23(24,25)26/h2-4,7,10-11,13,17,27H,5-6,8-9,12H2,1H3/t17-/m1/s1
InChIKeyPUAFXKXPGAHCIJ-QGZVFWFLSA-N
XLogP3.91
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7R)-7-[(1-methylpyrazol-4-yl)methylamino]-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

7-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45249055
7-(pyrimidin-5-ylmethylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 121313524
(7S)-3-[(1-methylpyrazol-4-yl)methyl]-7-[[3-(trifluoromethoxy)phenyl]methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 29150676
(7S)-7-(cyclopropylmethylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 26345727
7-(3-propan-2-yloxypropylamino)-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45246034
3-[(3-fluorophenyl)methyl]-7-[(1-methylimidazol-2-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 126462683
7-[(2,3-difluorophenyl)methylamino]-3-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45204110
(7R)-3-(pyridin-4-ylmethyl)-7-[(3,4,5-trifluorophenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 25364965
(7R)-7-(benzylamino)-3-[(6-methyl-2-pyridinyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 125170626
(7S)-3-benzyl-7-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 125176705
3-benzyl-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56860567
(7S)-7-[(2,6-difluorophenyl)methylamino]-3-(quinolin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 30852634

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[(1-methylpyrazol-4-yl)methylamino]-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (7R)-7-[(1-methylpyrazol-4-yl)methylamino]-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 30854432) is (7R)-7-[(1-methylpyrazol-4-yl)methylamino]-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (7R)-7-[(1-methylpyrazol-4-yl)methylamino]-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (7R)-7-[(1-methylpyrazol-4-yl)methylamino]-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cn1cc(CN[C@@H]2CCc3c(sc4ncn(Cc5cccc(C(F)(F)F)c5)c(=O)c34)C2)cn1.
What is the InChIKey of (7R)-7-[(1-methylpyrazol-4-yl)methylamino]-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is PUAFXKXPGAHCIJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H22F3N5OS/c1-30-11-15(10-29-30)9-27-17-5-6-18-19(8-17)33-21-20(18)22(32)31(13-28-21)12-14-3-2-4-16(7-14)23(24,25)26/h2-4,7,10-11,13,17,27H,5-6,8-9,12H2,1H3/t17-/m1/s1.
What are the key properties of (7R)-7-[(1-methylpyrazol-4-yl)methylamino]-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
(7R)-7-[(1-methylpyrazol-4-yl)methylamino]-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 473.52 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-[(1-methylpyrazol-4-yl)methylamino]-3-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 30854432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).