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

C25H27ClF6N6O6S — CID 137366349

IUPAC(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESC[C@@H]1Cc2ncnc(C3CCN(S(C)(=O)=O)CC3)c2CN1c1cc(Cl)nc2[nH]ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25ClN6O2S.2C2HF3O2/c1-13-9-17-16(11-28(13)18-10-19(22)26-21-15(18)3-6-23-21)20(25-12-24-17)14-4-7-27(8-5-14)31(2,29)30;2*3-2(4,5)1(6)7/h3,6,10,12-14H,4-5,7-9,11H2,1-2H3,(H,23,26);2*(H,6,7)/t13-;;/m1../s1
InChIKeyOSJGWZRNBAJHRG-FFXKMJQXSA-N
MW689.04 g/mol
LogP4.36
Rot. Bonds3

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

(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 137366349) has the molecular formula C25H27ClF6N6O6S and a molecular weight of 689.04 g/mol. Its IUPAC name is (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID137366349
Molecular FormulaC25H27ClF6N6O6S
Molecular Weight689.04 g/mol
Exact Mass688.13
IUPAC Name(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESC[C@@H]1Cc2ncnc(C3CCN(S(C)(=O)=O)CC3)c2CN1c1cc(Cl)nc2[nH]ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25ClN6O2S.2C2HF3O2/c1-13-9-17-16(11-28(13)18-10-19(22)26-21-15(18)3-6-23-21)20(25-12-24-17)14-4-7-27(8-5-14)31(2,29)30;2*3-2(4,5)1(6)7/h3,6,10,12-14H,4-5,7-9,11H2,1-2H3,(H,23,26);2*(H,6,7)/t13-;;/m1../s1
InChIKeyOSJGWZRNBAJHRG-FFXKMJQXSA-N
XLogP4.36
TPSA169.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.04
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) (CID 137366349) is (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) is C[C@@H]1Cc2ncnc(C3CCN(S(C)(=O)=O)CC3)c2CN1c1cc(Cl)nc2[nH]ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OSJGWZRNBAJHRG-FFXKMJQXSA-N. The full InChI is InChI=1S/C21H25ClN6O2S.2C2HF3O2/c1-13-9-17-16(11-28(13)18-10-19(22)26-21-15(18)3-6-23-21)20(25-12-24-17)14-4-7-27(8-5-14)31(2,29)30;2*3-2(4,5)1(6)7/h3,6,10,12-14H,4-5,7-9,11H2,1-2H3,(H,23,26);2*(H,6,7)/t13-;;/m1../s1.
What are the key properties of (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 689.04 g/mol, XLogP of 4.36, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 137366349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).