8-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanylindazol-3-yl]pyrimidin-2-yl]-1,8-diazaspiro[4.5]decan-2-one

C26H25Cl2IN7O2P — CID 174338915

IUPAC8-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanylindazol-3-yl]pyrimidin-2-yl]-1,8-diazaspiro[4.5]decan-2-one
SMILESC[C@@H](Oc1ccc2c(c1)c(-c1cnc(N3CCC4(CCC(=O)N4)CC3)nc1)nn2PI)c1c(Cl)cncc1Cl
InChIInChI=1S/C26H25Cl2IN7O2P/c1-15(23-19(27)13-30-14-20(23)28)38-17-2-3-21-18(10-17)24(34-36(21)39-29)16-11-31-25(32-12-16)35-8-6-26(7-9-35)5-4-22(37)33-26/h2-3,10-15,39H,4-9H2,1H3,(H,33,37)/t15-/m1/s1
InChIKeyZLKMITXKMWUYLL-OAHLLOKOSA-N
MW696.32 g/mol
LogP6.38
Rot. Bonds6

About 8-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanylindazol-3-yl]pyrimidin-2-yl]-1,8-diazaspiro[4.5]decan-2-one

8-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanylindazol-3-yl]pyrimidin-2-yl]-1,8-diazaspiro[4.5]decan-2-one (PubChem CID 174338915) has the molecular formula C26H25Cl2IN7O2P and a molecular weight of 696.32 g/mol. Its IUPAC name is 8-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanylindazol-3-yl]pyrimidin-2-yl]-1,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanylindazol-3-yl]pyrimidin-2-yl]-1,8-diazaspiro[4.5]decan-2-one
PubChem CID174338915
Molecular FormulaC26H25Cl2IN7O2P
Molecular Weight696.32 g/mol
Exact Mass695.02
IUPAC Name8-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanylindazol-3-yl]pyrimidin-2-yl]-1,8-diazaspiro[4.5]decan-2-one
SMILESC[C@@H](Oc1ccc2c(c1)c(-c1cnc(N3CCC4(CCC(=O)N4)CC3)nc1)nn2PI)c1c(Cl)cncc1Cl
InChIInChI=1S/C26H25Cl2IN7O2P/c1-15(23-19(27)13-30-14-20(23)28)38-17-2-3-21-18(10-17)24(34-36(21)39-29)16-11-31-25(32-12-16)35-8-6-26(7-9-35)5-4-22(37)33-26/h2-3,10-15,39H,4-9H2,1H3,(H,33,37)/t15-/m1/s1
InChIKeyZLKMITXKMWUYLL-OAHLLOKOSA-N
XLogP6.38
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.32
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

8-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1,8-diazaspiro[4.5]decan-2-one
CID 174223254
N-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanylindazol-3-yl]-2-pyridinyl]-2-morpholin-4-ylacetamide
CID 135300996
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazole
CID 170647467
3-(2-chloropyrimidin-5-yl)-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazole
CID 169101649
3-(6-chloro-3-pyridinyl)-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazole
CID 156565616
[6-[(E)-2-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanylindazol-3-yl]ethenyl]pyridazin-3-yl]methanetriol
CID 145256573
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[2-[4-(oxetan-3-yl)-1,4-diazepan-1-yl]pyrimidin-5-yl]-1H-indazole
CID 174223253
[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[diethoxyphosphoryl(fluoro)methyl]indazol-1-yl]-iodophosphane;fluoromethane
CID 145256599
[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[3,5-difluoro-4-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)phenyl]-6-methoxyindazol-1-yl]-iodophosphane
CID 174340240
1-[5-[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-pyridinyl]-1,4-diazepan-5-one
CID 174222988
8-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 174338970
[5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-[(Z)-1-fluoro-2-[6-(morpholin-4-ylmethyl)pyridazin-3-yl]ethenyl]indazol-1-yl]-iodophosphane
CID 135301016

Frequently Asked Questions

What is the IUPAC name of 8-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanylindazol-3-yl]pyrimidin-2-yl]-1,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanylindazol-3-yl]pyrimidin-2-yl]-1,8-diazaspiro[4.5]decan-2-one (CID 174338915) is 8-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanylindazol-3-yl]pyrimidin-2-yl]-1,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanylindazol-3-yl]pyrimidin-2-yl]-1,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanylindazol-3-yl]pyrimidin-2-yl]-1,8-diazaspiro[4.5]decan-2-one is C[C@@H](Oc1ccc2c(c1)c(-c1cnc(N3CCC4(CCC(=O)N4)CC3)nc1)nn2PI)c1c(Cl)cncc1Cl.
What is the InChIKey of 8-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanylindazol-3-yl]pyrimidin-2-yl]-1,8-diazaspiro[4.5]decan-2-one?
The InChIKey is ZLKMITXKMWUYLL-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H25Cl2IN7O2P/c1-15(23-19(27)13-30-14-20(23)28)38-17-2-3-21-18(10-17)24(34-36(21)39-29)16-11-31-25(32-12-16)35-8-6-26(7-9-35)5-4-22(37)33-26/h2-3,10-15,39H,4-9H2,1H3,(H,33,37)/t15-/m1/s1.
What are the key properties of 8-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanylindazol-3-yl]pyrimidin-2-yl]-1,8-diazaspiro[4.5]decan-2-one?
8-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanylindazol-3-yl]pyrimidin-2-yl]-1,8-diazaspiro[4.5]decan-2-one has a molecular weight of 696.32 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-iodophosphanylindazol-3-yl]pyrimidin-2-yl]-1,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 174338915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).