(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-[6-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C23H27F3N6O3S — CID 137366601

IUPAC(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-[6-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESC[C@@H]1Cc2ncnc(C3CCN(S(C)(=O)=O)CC3)c2CN1c1cc(OCC(F)(F)F)nc2[nH]ccc12
InChIInChI=1S/C23H27F3N6O3S/c1-14-9-18-17(21(29-13-28-18)15-4-7-31(8-5-15)36(2,33)34)11-32(14)19-10-20(35-12-23(24,25)26)30-22-16(19)3-6-27-22/h3,6,10,13-15H,4-5,7-9,11-12H2,1-2H3,(H,27,30)/t14-/m1/s1
InChIKeyVQECTZHFSAESPH-CQSZACIVSA-N
MW524.57 g/mol
LogP3.38
Rot. Bonds5

About (7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-[6-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-[6-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 137366601) has the molecular formula C23H27F3N6O3S and a molecular weight of 524.57 g/mol. Its IUPAC name is (7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-[6-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-[6-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID137366601
Molecular FormulaC23H27F3N6O3S
Molecular Weight524.57 g/mol
Exact Mass524.18
IUPAC Name(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-[6-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESC[C@@H]1Cc2ncnc(C3CCN(S(C)(=O)=O)CC3)c2CN1c1cc(OCC(F)(F)F)nc2[nH]ccc12
InChIInChI=1S/C23H27F3N6O3S/c1-14-9-18-17(21(29-13-28-18)15-4-7-31(8-5-15)36(2,33)34)11-32(14)19-10-20(35-12-23(24,25)26)30-22-16(19)3-6-27-22/h3,6,10,13-15H,4-5,7-9,11-12H2,1-2H3,(H,27,30)/t14-/m1/s1
InChIKeyVQECTZHFSAESPH-CQSZACIVSA-N
XLogP3.38
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-[6-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of (7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-[6-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 137366601) is (7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-[6-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for (7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-[6-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for (7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-[6-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is C[C@@H]1Cc2ncnc(C3CCN(S(C)(=O)=O)CC3)c2CN1c1cc(OCC(F)(F)F)nc2[nH]ccc12.
What is the InChIKey of (7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-[6-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is VQECTZHFSAESPH-CQSZACIVSA-N. The full InChI is InChI=1S/C23H27F3N6O3S/c1-14-9-18-17(21(29-13-28-18)15-4-7-31(8-5-15)36(2,33)34)11-32(14)19-10-20(35-12-23(24,25)26)30-22-16(19)3-6-27-22/h3,6,10,13-15H,4-5,7-9,11-12H2,1-2H3,(H,27,30)/t14-/m1/s1.
What are the key properties of (7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-[6-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
(7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-[6-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 524.57 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-6-[6-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]pyridin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 137366601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).