(5S)-2-[7-[6-(difluoromethoxy)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one

C36H35F2N9O3 — CID 157338781

IUPAC(5S)-2-[7-[6-(difluoromethoxy)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCn1cnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@]5(CCN(c6ccc7c(n6)C(c6ccc(OC(F)F)nc6)=NC7)C5=O)C4)CC3)cc2)n1
InChIInChI=1S/C36H35F2N9O3/c1-44-22-41-33(43-44)25-4-2-23(3-5-25)24-10-14-46(15-11-24)30(48)20-45-16-12-36(21-45)13-17-47(34(36)49)28-8-6-27-19-40-31(32(27)42-28)26-7-9-29(39-18-26)50-35(37)38/h2-10,18,22,35H,11-17,19-21H2,1H3/t36-/m0/s1
InChIKeyBMTBRTKNTVDTJX-BHVANESWSA-N
MW679.73 g/mol
LogP3.97
Rot. Bonds8

About (5S)-2-[7-[6-(difluoromethoxy)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one

(5S)-2-[7-[6-(difluoromethoxy)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 157338781) has the molecular formula C36H35F2N9O3 and a molecular weight of 679.73 g/mol. Its IUPAC name is (5S)-2-[7-[6-(difluoromethoxy)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S)-2-[7-[6-(difluoromethoxy)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID157338781
Molecular FormulaC36H35F2N9O3
Molecular Weight679.73 g/mol
Exact Mass679.28
IUPAC Name(5S)-2-[7-[6-(difluoromethoxy)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCn1cnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@]5(CCN(c6ccc7c(n6)C(c6ccc(OC(F)F)nc6)=NC7)C5=O)C4)CC3)cc2)n1
InChIInChI=1S/C36H35F2N9O3/c1-44-22-41-33(43-44)25-4-2-23(3-5-25)24-10-14-46(15-11-24)30(48)20-45-16-12-36(21-45)13-17-47(34(36)49)28-8-6-27-19-40-31(32(27)42-28)26-7-9-29(39-18-26)50-35(37)38/h2-10,18,22,35H,11-17,19-21H2,1H3/t36-/m0/s1
InChIKeyBMTBRTKNTVDTJX-BHVANESWSA-N
XLogP3.97
TPSA121.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500679.73
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (5S)-2-[7-[6-(difluoromethoxy)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one with MolForge

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Related Compounds

US10934304, Example 8
CID 156600504
US10493060, Example 27
CID 154702230
US10934304, Example 21
CID 145165621
US10934304, Example 66
CID 154586771
US10934304, Example 81
CID 154586838
US10934304, Example 2
CID 156600498
4-[[2,6-Difluoro-4-(6-methoxy-3-pyridinyl)phenyl]methyl]-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one
CID 122648636
1-[2-[6-methoxy-5-(4-methylimidazol-1-yl)pyridin-2-yl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethanone
CID 66779032
1-[(8S)-2-[6-methoxy-5-(4-methylimidazol-1-yl)pyridin-2-yl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethanone
CID 70225487
1-[(8R)-2-[6-methoxy-5-(4-methylimidazol-1-yl)pyridin-2-yl]-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]ethanone
CID 70227971
3-[6-Fluoro-3-(3,3,4,4,4-pentafluorobutyl)pyrazolo[4,3-b]pyridin-1-yl]-5-[(4-methoxyphenyl)methyl]-7,7-dimethylpyrrolo[2,3-e][1,2,4]triazin-6-one
CID 89690679
3-[6-Fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]-5-[(4-methoxyphenyl)methyl]-7,7-dimethylpyrrolo[2,3-e][1,2,4]triazin-6-one
CID 89736547

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[7-[6-(difluoromethoxy)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S)-2-[7-[6-(difluoromethoxy)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (CID 157338781) is (5S)-2-[7-[6-(difluoromethoxy)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S)-2-[7-[6-(difluoromethoxy)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S)-2-[7-[6-(difluoromethoxy)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is Cn1cnc(-c2ccc(C3=CCN(C(=O)CN4CC[C@]5(CCN(c6ccc7c(n6)C(c6ccc(OC(F)F)nc6)=NC7)C5=O)C4)CC3)cc2)n1.
What is the InChIKey of (5S)-2-[7-[6-(difluoromethoxy)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is BMTBRTKNTVDTJX-BHVANESWSA-N. The full InChI is InChI=1S/C36H35F2N9O3/c1-44-22-41-33(43-44)25-4-2-23(3-5-25)24-10-14-46(15-11-24)30(48)20-45-16-12-36(21-45)13-17-47(34(36)49)28-8-6-27-19-40-31(32(27)42-28)26-7-9-29(39-18-26)50-35(37)38/h2-10,18,22,35H,11-17,19-21H2,1H3/t36-/m0/s1.
What are the key properties of (5S)-2-[7-[6-(difluoromethoxy)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
(5S)-2-[7-[6-(difluoromethoxy)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 679.73 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[7-[6-(difluoromethoxy)-3-pyridinyl]-5H-pyrrolo[3,4-b]pyridin-2-yl]-7-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 157338781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).