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

C69H87F3N18O9S3 — CID 158378429

IUPAC6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7S)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCCOc1cc(N2Cc3c(ncnc3C3CCN(S(C)(=O)=O)CC3)CC2CF)c2cc[nH]c2n1.CCOc1cc(N2Cc3c(ncnc3C3CCN(S(C)(=O)=O)CC3)C[C@@H]2CF)c2cc[nH]c2n1.CCOc1cc(N2Cc3c(ncnc3C3CCN(S(C)(=O)=O)CC3)C[C@H]2CF)c2cc[nH]c2n1
InChIInChI=1S/3C23H29FN6O3S/c3*1-3-33-21-11-20(17-4-7-25-23(17)28-21)30-13-18-19(10-16(30)12-24)26-14-27-22(18)15-5-8-29(9-6-15)34(2,31)32/h3*4,7,11,14-16H,3,5-6,8-10,12-13H2,1-2H3,(H,25,28)/t2*16-;/m10./s1
InChIKeyGVMIZGPQABVXPH-CQYLEEIWSA-N
MW1465.77 g/mol
LogP8.37
Rot. Bonds18

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

6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7S)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 158378429) has the molecular formula C69H87F3N18O9S3 and a molecular weight of 1465.77 g/mol. Its IUPAC name is 6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7S)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7S)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID158378429
Molecular FormulaC69H87F3N18O9S3
Molecular Weight1465.77 g/mol
Exact Mass1464.60
IUPAC Name6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7S)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCCOc1cc(N2Cc3c(ncnc3C3CCN(S(C)(=O)=O)CC3)CC2CF)c2cc[nH]c2n1.CCOc1cc(N2Cc3c(ncnc3C3CCN(S(C)(=O)=O)CC3)C[C@@H]2CF)c2cc[nH]c2n1.CCOc1cc(N2Cc3c(ncnc3C3CCN(S(C)(=O)=O)CC3)C[C@H]2CF)c2cc[nH]c2n1
InChIInChI=1S/3C23H29FN6O3S/c3*1-3-33-21-11-20(17-4-7-25-23(17)28-21)30-13-18-19(10-16(30)12-24)26-14-27-22(18)15-5-8-29(9-6-15)34(2,31)32/h3*4,7,11,14-16H,3,5-6,8-10,12-13H2,1-2H3,(H,25,28)/t2*16-;/m10./s1
InChIKeyGVMIZGPQABVXPH-CQYLEEIWSA-N
XLogP8.37
TPSA312.93 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001465.77
LogP ≤ 58.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze 6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7S)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7S)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7S)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 158378429) is 6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7S)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7S)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7S)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CCOc1cc(N2Cc3c(ncnc3C3CCN(S(C)(=O)=O)CC3)CC2CF)c2cc[nH]c2n1.CCOc1cc(N2Cc3c(ncnc3C3CCN(S(C)(=O)=O)CC3)C[C@@H]2CF)c2cc[nH]c2n1.CCOc1cc(N2Cc3c(ncnc3C3CCN(S(C)(=O)=O)CC3)C[C@H]2CF)c2cc[nH]c2n1.
What is the InChIKey of 6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7S)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is GVMIZGPQABVXPH-CQYLEEIWSA-N. The full InChI is InChI=1S/3C23H29FN6O3S/c3*1-3-33-21-11-20(17-4-7-25-23(17)28-21)30-13-18-19(10-16(30)12-24)26-14-27-22(18)15-5-8-29(9-6-15)34(2,31)32/h3*4,7,11,14-16H,3,5-6,8-10,12-13H2,1-2H3,(H,25,28)/t2*16-;/m10./s1.
What are the key properties of 6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7S)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7S)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 1465.77 g/mol, XLogP of 8.37, 18 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7R)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;(7S)-6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-(fluoromethyl)-4-(1-methylsulfonylpiperidin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 158378429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).