2-[3-(5-fluoro-2-pyridinyl)-1H-indazol-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
C35H34FN9O2 — CID 154961254
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[3-(5-fluoro-2-pyridinyl)-1H-indazol-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)CN4CCC5(CCN(c6ccc7[nH]nc(-c8ccc(F)cn8)c7c6)C5=O)C4)CC3)cc2)n1
InChIInChI=1S/C35H34FN9O2/c1-42-22-38-33(41-42)25-4-2-23(3-5-25)24-10-14-44(15-11-24)31(46)20-43-16-12-35(21-43)13-17-45(34(35)47)27-7-9-29-28(18-27)32(40-39-29)30-8-6-26(36)19-37-30/h2-10,18-19,22H,11-17,20-21H2,1H3,(H,39,40)
InChIKeyWIRWAVLHCQROQG-UHFFFAOYSA-N
MW631.72 g/mol
LogP4.30
Rot. Bonds6
About 2-[3-(5-fluoro-2-pyridinyl)-1H-indazol-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
2-[3-(5-fluoro-2-pyridinyl)-1H-indazol-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 154961254) has the molecular formula C35H34FN9O2 and a molecular weight of 631.72 g/mol. Its IUPAC name is 2-[3-(5-fluoro-2-pyridinyl)-1H-indazol-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 | 2-[3-(5-fluoro-2-pyridinyl)-1H-indazol-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 | 154961254 |
| Molecular Formula | C35H34FN9O2 |
| Molecular Weight | 631.72 g/mol |
| Exact Mass | 631.28 |
| IUPAC Name | 2-[3-(5-fluoro-2-pyridinyl)-1H-indazol-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 |
| SMILES | Cn1cnc(-c2ccc(C3=CCN(C(=O)CN4CCC5(CCN(c6ccc7[nH]nc(-c8ccc(F)cn8)c7c6)C5=O)C4)CC3)cc2)n1 |
| InChI | InChI=1S/C35H34FN9O2/c1-42-22-38-33(41-42)25-4-2-23(3-5-25)24-10-14-44(15-11-24)31(46)20-43-16-12-35(21-43)13-17-45(34(35)47)27-7-9-29-28(18-27)32(40-39-29)30-8-6-26(36)19-37-30/h2-10,18-19,22H,11-17,20-21H2,1H3,(H,39,40) |
| InChIKey | WIRWAVLHCQROQG-UHFFFAOYSA-N |
| XLogP | 4.30 |
| TPSA | 116.14 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 47 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 631.72 |
| LogP ≤ 5 | 4.30 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Frequently Asked Questions
What is the IUPAC name of 2-[3-(5-fluoro-2-pyridinyl)-1H-indazol-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 2-[3-(5-fluoro-2-pyridinyl)-1H-indazol-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 154961254) is 2-[3-(5-fluoro-2-pyridinyl)-1H-indazol-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 2-[3-(5-fluoro-2-pyridinyl)-1H-indazol-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 2-[3-(5-fluoro-2-pyridinyl)-1H-indazol-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)CN4CCC5(CCN(c6ccc7[nH]nc(-c8ccc(F)cn8)c7c6)C5=O)C4)CC3)cc2)n1.
What is the InChIKey of 2-[3-(5-fluoro-2-pyridinyl)-1H-indazol-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 WIRWAVLHCQROQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN9O2/c1-42-22-38-33(41-42)25-4-2-23(3-5-25)24-10-14-44(15-11-24)31(46)20-43-16-12-35(21-43)13-17-45(34(35)47)27-7-9-29-28(18-27)32(40-39-29)30-8-6-26(36)19-37-30/h2-10,18-19,22H,11-17,20-21H2,1H3,(H,39,40).
What are the key properties of 2-[3-(5-fluoro-2-pyridinyl)-1H-indazol-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?
2-[3-(5-fluoro-2-pyridinyl)-1H-indazol-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 631.72 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-fluoro-2-pyridinyl)-1H-indazol-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 154961254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 154961254 — identifiers, structure, computed properties (public domain)
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