(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)

C27H27ClF6N6O6S — CID 137366313

IUPAC(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESC[C@@H]1Cc2ncnc(C3=CC4CCC(C3)N4S(C)(=O)=O)c2CN1c1cc(Cl)nc2[nH]ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25ClN6O2S.2C2HF3O2/c1-13-7-19-18(11-29(13)20-10-21(24)28-23-17(20)5-6-25-23)22(27-12-26-19)14-8-15-3-4-16(9-14)30(15)33(2,31)32;2*3-2(4,5)1(6)7/h5-6,8,10,12-13,15-16H,3-4,7,9,11H2,1-2H3,(H,25,28);2*(H,6,7)/t13-,15?,16?;;/m1../s1
InChIKeyJMZXXUDAZWZNCX-GKHGUDEGSA-N
MW713.06 g/mol
LogP4.80
Rot. Bonds3

About (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-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-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 137366313) has the molecular formula C27H27ClF6N6O6S and a molecular weight of 713.06 g/mol. Its IUPAC name is (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-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-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID137366313
Molecular FormulaC27H27ClF6N6O6S
Molecular Weight713.06 g/mol
Exact Mass712.13
IUPAC Name(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESC[C@@H]1Cc2ncnc(C3=CC4CCC(C3)N4S(C)(=O)=O)c2CN1c1cc(Cl)nc2[nH]ccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25ClN6O2S.2C2HF3O2/c1-13-7-19-18(11-29(13)20-10-21(24)28-23-17(20)5-6-25-23)22(27-12-26-19)14-8-15-3-4-16(9-14)30(15)33(2,31)32;2*3-2(4,5)1(6)7/h5-6,8,10,12-13,15-16H,3-4,7,9,11H2,1-2H3,(H,25,28);2*(H,6,7)/t13-,15?,16?;;/m1../s1
InChIKeyJMZXXUDAZWZNCX-GKHGUDEGSA-N
XLogP4.80
TPSA169.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.06
LogP ≤ 54.80
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-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-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-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-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-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) (CID 137366313) is (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-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-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-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-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) is C[C@@H]1Cc2ncnc(C3=CC4CCC(C3)N4S(C)(=O)=O)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-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JMZXXUDAZWZNCX-GKHGUDEGSA-N. The full InChI is InChI=1S/C23H25ClN6O2S.2C2HF3O2/c1-13-7-19-18(11-29(13)20-10-21(24)28-23-17(20)5-6-25-23)22(27-12-26-19)14-8-15-3-4-16(9-14)30(15)33(2,31)32;2*3-2(4,5)1(6)7/h5-6,8,10,12-13,15-16H,3-4,7,9,11H2,1-2H3,(H,25,28);2*(H,6,7)/t13-,15?,16?;;/m1../s1.
What are the key properties of (7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-4-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-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-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 713.06 g/mol, XLogP of 4.80, 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-(8-methylsulfonyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 137366313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).