2-[3-amino-3-(2-methylsulfonylethyl)azetidin-1-yl]-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]pyridine-3-carbonitrile

C27H27Cl2N7O4S — CID 170708646

IUPAC2-[3-amino-3-(2-methylsulfonylethyl)azetidin-1-yl]-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]pyridine-3-carbonitrile
SMILESCOc1cc2[nH]nc(-c3cnc(N4CC(N)(CCS(C)(=O)=O)C4)c(C#N)c3)c2cc1O[C@H](C)c1c(Cl)cncc1Cl
InChIInChI=1S/C27H27Cl2N7O4S/c1-15(24-19(28)11-32-12-20(24)29)40-23-7-18-21(8-22(23)39-2)34-35-25(18)17-6-16(9-30)26(33-10-17)36-13-27(31,14-36)4-5-41(3,37)38/h6-8,10-12,15H,4-5,13-14,31H2,1-3H3,(H,34,35)/t15-/m1/s1
InChIKeyQIQSDHUJGQSMBQ-OAHLLOKOSA-N
MW616.53 g/mol
LogP4.30
Rot. Bonds9

About 2-[3-amino-3-(2-methylsulfonylethyl)azetidin-1-yl]-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]pyridine-3-carbonitrile

2-[3-amino-3-(2-methylsulfonylethyl)azetidin-1-yl]-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]pyridine-3-carbonitrile (PubChem CID 170708646) has the molecular formula C27H27Cl2N7O4S and a molecular weight of 616.53 g/mol. Its IUPAC name is 2-[3-amino-3-(2-methylsulfonylethyl)azetidin-1-yl]-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[3-amino-3-(2-methylsulfonylethyl)azetidin-1-yl]-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]pyridine-3-carbonitrile
PubChem CID170708646
Molecular FormulaC27H27Cl2N7O4S
Molecular Weight616.53 g/mol
Exact Mass615.12
IUPAC Name2-[3-amino-3-(2-methylsulfonylethyl)azetidin-1-yl]-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]pyridine-3-carbonitrile
SMILESCOc1cc2[nH]nc(-c3cnc(N4CC(N)(CCS(C)(=O)=O)C4)c(C#N)c3)c2cc1O[C@H](C)c1c(Cl)cncc1Cl
InChIInChI=1S/C27H27Cl2N7O4S/c1-15(24-19(28)11-32-12-20(24)29)40-23-7-18-21(8-22(23)39-2)34-35-25(18)17-6-16(9-30)26(33-10-17)36-13-27(31,14-36)4-5-41(3,37)38/h6-8,10-12,15H,4-5,13-14,31H2,1-3H3,(H,34,35)/t15-/m1/s1
InChIKeyQIQSDHUJGQSMBQ-OAHLLOKOSA-N
XLogP4.30
TPSA160.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.53
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[3-amino-3-(2-methylsulfonylethyl)azetidin-1-yl]-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-3-(2-methylsulfonylethyl)azetidin-1-yl]-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[3-amino-3-(2-methylsulfonylethyl)azetidin-1-yl]-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]pyridine-3-carbonitrile (CID 170708646) is 2-[3-amino-3-(2-methylsulfonylethyl)azetidin-1-yl]-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[3-amino-3-(2-methylsulfonylethyl)azetidin-1-yl]-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[3-amino-3-(2-methylsulfonylethyl)azetidin-1-yl]-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]pyridine-3-carbonitrile is COc1cc2[nH]nc(-c3cnc(N4CC(N)(CCS(C)(=O)=O)C4)c(C#N)c3)c2cc1O[C@H](C)c1c(Cl)cncc1Cl.
What is the InChIKey of 2-[3-amino-3-(2-methylsulfonylethyl)azetidin-1-yl]-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]pyridine-3-carbonitrile?
The InChIKey is QIQSDHUJGQSMBQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H27Cl2N7O4S/c1-15(24-19(28)11-32-12-20(24)29)40-23-7-18-21(8-22(23)39-2)34-35-25(18)17-6-16(9-30)26(33-10-17)36-13-27(31,14-36)4-5-41(3,37)38/h6-8,10-12,15H,4-5,13-14,31H2,1-3H3,(H,34,35)/t15-/m1/s1.
What are the key properties of 2-[3-amino-3-(2-methylsulfonylethyl)azetidin-1-yl]-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]pyridine-3-carbonitrile?
2-[3-amino-3-(2-methylsulfonylethyl)azetidin-1-yl]-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]pyridine-3-carbonitrile has a molecular weight of 616.53 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-3-(2-methylsulfonylethyl)azetidin-1-yl]-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 170708646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).