(5S)-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-5-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

C35H34F2N10O3 — CID 122595964

IUPAC(5S)-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-5-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(c6ccc7[nH]nc(-c8ccc(OC(F)F)nc8)c7n6)C5=O)C4)CC3)cc2)n1
InChIInChI=1S/C35H34F2N10O3/c1-44-21-39-32(43-44)24-4-2-22(3-5-24)23-10-14-46(15-11-23)29(48)19-45-16-12-35(20-45)13-17-47(33(35)49)27-8-7-26-31(40-27)30(42-41-26)25-6-9-28(38-18-25)50-34(36)37/h2-10,18,21,34H,11-17,19-20H2,1H3,(H,41,42)/t35-/m0/s1
InChIKeyHCPMLTSJKFHRQM-DHUJRADRSA-N
MW680.72 g/mol
LogP4.16
Rot. Bonds8

About (5S)-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-5-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-[3-[6-(difluoromethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-5-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 122595964) has the molecular formula C35H34F2N10O3 and a molecular weight of 680.72 g/mol. Its IUPAC name is (5S)-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-5-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-[3-[6-(difluoromethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-5-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 CID122595964
Molecular FormulaC35H34F2N10O3
Molecular Weight680.72 g/mol
Exact Mass680.28
IUPAC Name(5S)-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-5-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(c6ccc7[nH]nc(-c8ccc(OC(F)F)nc8)c7n6)C5=O)C4)CC3)cc2)n1
InChIInChI=1S/C35H34F2N10O3/c1-44-21-39-32(43-44)24-4-2-22(3-5-24)23-10-14-46(15-11-23)29(48)19-45-16-12-35(20-45)13-17-47(33(35)49)27-8-7-26-31(40-27)30(42-41-26)25-6-9-28(38-18-25)50-34(36)37/h2-10,18,21,34H,11-17,19-20H2,1H3,(H,41,42)/t35-/m0/s1
InChIKeyHCPMLTSJKFHRQM-DHUJRADRSA-N
XLogP4.16
TPSA138.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.72
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (5S)-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-5-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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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-5-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-[3-[6-(difluoromethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-5-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 122595964) is (5S)-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-5-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-[3-[6-(difluoromethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-5-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-[3-[6-(difluoromethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-5-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(c6ccc7[nH]nc(-c8ccc(OC(F)F)nc8)c7n6)C5=O)C4)CC3)cc2)n1.
What is the InChIKey of (5S)-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-5-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 HCPMLTSJKFHRQM-DHUJRADRSA-N. The full InChI is InChI=1S/C35H34F2N10O3/c1-44-21-39-32(43-44)24-4-2-22(3-5-24)23-10-14-46(15-11-23)29(48)19-45-16-12-35(20-45)13-17-47(33(35)49)27-8-7-26-31(40-27)30(42-41-26)25-6-9-28(38-18-25)50-34(36)37/h2-10,18,21,34H,11-17,19-20H2,1H3,(H,41,42)/t35-/m0/s1.
What are the key properties of (5S)-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-5-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-[3-[6-(difluoromethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-5-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 680.72 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[3-[6-(difluoromethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-5-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 122595964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).