(5S)-5-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]oxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

C27H25N5O2 — CID 166727647

IUPAC(5S)-5-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]oxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESN#Cc1ccc2c(c1)CCC[C@@H]2Oc1ccc2[nH]nc(-c3ccnc(N4CCOCC4)c3)c2c1
InChIInChI=1S/C27H25N5O2/c28-17-18-4-6-22-19(14-18)2-1-3-25(22)34-21-5-7-24-23(16-21)27(31-30-24)20-8-9-29-26(15-20)32-10-12-33-13-11-32/h4-9,14-16,25H,1-3,10-13H2,(H,30,31)/t25-/m0/s1
InChIKeyAWNXZAJGPSRCNR-VWLOTQADSA-N
MW451.53 g/mol
LogP4.79
Rot. Bonds4

About (5S)-5-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]oxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

(5S)-5-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]oxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 166727647) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is (5S)-5-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]oxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name(5S)-5-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]oxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
PubChem CID166727647
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC Name(5S)-5-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]oxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESN#Cc1ccc2c(c1)CCC[C@@H]2Oc1ccc2[nH]nc(-c3ccnc(N4CCOCC4)c3)c2c1
InChIInChI=1S/C27H25N5O2/c28-17-18-4-6-22-19(14-18)2-1-3-25(22)34-21-5-7-24-23(16-21)27(31-30-24)20-8-9-29-26(15-20)32-10-12-33-13-11-32/h4-9,14-16,25H,1-3,10-13H2,(H,30,31)/t25-/m0/s1
InChIKeyAWNXZAJGPSRCNR-VWLOTQADSA-N
XLogP4.79
TPSA87.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]oxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The IUPAC name of (5S)-5-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]oxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (CID 166727647) is (5S)-5-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]oxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.
What is the SMILES notation for (5S)-5-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]oxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The canonical SMILES for (5S)-5-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]oxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is N#Cc1ccc2c(c1)CCC[C@@H]2Oc1ccc2[nH]nc(-c3ccnc(N4CCOCC4)c3)c2c1.
What is the InChIKey of (5S)-5-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]oxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The InChIKey is AWNXZAJGPSRCNR-VWLOTQADSA-N. The full InChI is InChI=1S/C27H25N5O2/c28-17-18-4-6-22-19(14-18)2-1-3-25(22)34-21-5-7-24-23(16-21)27(31-30-24)20-8-9-29-26(15-20)32-10-12-33-13-11-32/h4-9,14-16,25H,1-3,10-13H2,(H,30,31)/t25-/m0/s1.
What are the key properties of (5S)-5-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]oxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
(5S)-5-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]oxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 451.53 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[3-(2-morpholin-4-yl-4-pyridinyl)-1H-indazol-5-yl]oxy]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 166727647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).