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

C27H24Cl2FN7O — CID 170709177

IUPAC2-[3-(azetidin-1-yl)-3-methylazetidin-1-yl]-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-1H-indazol-3-yl]pyridine-3-carbonitrile
SMILESC[C@@H](Oc1cc2c(-c3cnc(N4CC(C)(N5CCC5)C4)c(C#N)c3)n[nH]c2cc1F)c1c(Cl)cncc1Cl
InChIInChI=1S/C27H24Cl2FN7O/c1-15(24-19(28)11-32-12-20(24)29)38-23-7-18-22(8-21(23)30)34-35-25(18)17-6-16(9-31)26(33-10-17)36-13-27(2,14-36)37-4-3-5-37/h6-8,10-12,15H,3-5,13-14H2,1-2H3,(H,34,35)/t15-/m1/s1
InChIKeyVWMMHKBKXXBHCB-OAHLLOKOSA-N
MW552.44 g/mol
LogP5.76
Rot. Bonds6

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

2-[3-(azetidin-1-yl)-3-methylazetidin-1-yl]-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-1H-indazol-3-yl]pyridine-3-carbonitrile (PubChem CID 170709177) has the molecular formula C27H24Cl2FN7O and a molecular weight of 552.44 g/mol. Its IUPAC name is 2-[3-(azetidin-1-yl)-3-methylazetidin-1-yl]-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-1H-indazol-3-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[3-(azetidin-1-yl)-3-methylazetidin-1-yl]-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-1H-indazol-3-yl]pyridine-3-carbonitrile
PubChem CID170709177
Molecular FormulaC27H24Cl2FN7O
Molecular Weight552.44 g/mol
Exact Mass551.14
IUPAC Name2-[3-(azetidin-1-yl)-3-methylazetidin-1-yl]-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-1H-indazol-3-yl]pyridine-3-carbonitrile
SMILESC[C@@H](Oc1cc2c(-c3cnc(N4CC(C)(N5CCC5)C4)c(C#N)c3)n[nH]c2cc1F)c1c(Cl)cncc1Cl
InChIInChI=1S/C27H24Cl2FN7O/c1-15(24-19(28)11-32-12-20(24)29)38-23-7-18-22(8-21(23)30)34-35-25(18)17-6-16(9-31)26(33-10-17)36-13-27(2,14-36)37-4-3-5-37/h6-8,10-12,15H,3-5,13-14H2,1-2H3,(H,34,35)/t15-/m1/s1
InChIKeyVWMMHKBKXXBHCB-OAHLLOKOSA-N
XLogP5.76
TPSA93.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.44
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(azetidin-1-yl)-3-methylazetidin-1-yl]-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-1H-indazol-3-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[3-(azetidin-1-yl)-3-methylazetidin-1-yl]-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-1H-indazol-3-yl]pyridine-3-carbonitrile (CID 170709177) is 2-[3-(azetidin-1-yl)-3-methylazetidin-1-yl]-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-1H-indazol-3-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[3-(azetidin-1-yl)-3-methylazetidin-1-yl]-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-1H-indazol-3-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[3-(azetidin-1-yl)-3-methylazetidin-1-yl]-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-1H-indazol-3-yl]pyridine-3-carbonitrile is C[C@@H](Oc1cc2c(-c3cnc(N4CC(C)(N5CCC5)C4)c(C#N)c3)n[nH]c2cc1F)c1c(Cl)cncc1Cl.
What is the InChIKey of 2-[3-(azetidin-1-yl)-3-methylazetidin-1-yl]-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-1H-indazol-3-yl]pyridine-3-carbonitrile?
The InChIKey is VWMMHKBKXXBHCB-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H24Cl2FN7O/c1-15(24-19(28)11-32-12-20(24)29)38-23-7-18-22(8-21(23)30)34-35-25(18)17-6-16(9-31)26(33-10-17)36-13-27(2,14-36)37-4-3-5-37/h6-8,10-12,15H,3-5,13-14H2,1-2H3,(H,34,35)/t15-/m1/s1.
What are the key properties of 2-[3-(azetidin-1-yl)-3-methylazetidin-1-yl]-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-1H-indazol-3-yl]pyridine-3-carbonitrile?
2-[3-(azetidin-1-yl)-3-methylazetidin-1-yl]-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-1H-indazol-3-yl]pyridine-3-carbonitrile has a molecular weight of 552.44 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azetidin-1-yl)-3-methylazetidin-1-yl]-5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-fluoro-1H-indazol-3-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 170709177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).