1-[1-[6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile

C28H28N6O2 — CID 164587087

IUPAC1-[1-[6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile
SMILESCC(C)(O)[C@@H]1CCN(c2cc(-n3ncc4ccc(OC5CCc6cc(C#N)ccc65)cc43)ncn2)C1
InChIInChI=1S/C28H28N6O2/c1-28(2,35)21-9-10-33(16-21)26-13-27(31-17-30-26)34-24-12-22(6-4-20(24)15-32-34)36-25-8-5-19-11-18(14-29)3-7-23(19)25/h3-4,6-7,11-13,15,17,21,25,35H,5,8-10,16H2,1-2H3/t21-,25?/m1/s1
InChIKeyOMQKFGBWBQELBU-JGKWMGOWSA-N
MW480.57 g/mol
LogP4.35
Rot. Bonds5

About 1-[1-[6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile

1-[1-[6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile (PubChem CID 164587087) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 1-[1-[6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile.

Molecular Properties

Compound Name1-[1-[6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile
PubChem CID164587087
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name1-[1-[6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile
SMILESCC(C)(O)[C@@H]1CCN(c2cc(-n3ncc4ccc(OC5CCc6cc(C#N)ccc65)cc43)ncn2)C1
InChIInChI=1S/C28H28N6O2/c1-28(2,35)21-9-10-33(16-21)26-13-27(31-17-30-26)34-24-12-22(6-4-20(24)15-32-34)36-25-8-5-19-11-18(14-29)3-7-23(19)25/h3-4,6-7,11-13,15,17,21,25,35H,5,8-10,16H2,1-2H3/t21-,25?/m1/s1
InChIKeyOMQKFGBWBQELBU-JGKWMGOWSA-N
XLogP4.35
TPSA100.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[1-[6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile with MolForge

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Related Compounds

1-[1-[6-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile
CID 164587041
(1S)-N-[4-[6-[[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]oxy]indazol-1-yl]-6-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-3-pyridinyl]-1-[1-[2-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-4-pyridinyl]indazol-6-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrilium
CID 164587352
5-[1-[1-(2-cyanopropan-2-yl)pyrazol-4-yl]indazol-6-yl]oxy-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 172846982
(5R)-5-[[1-[6-[(3S)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]amino]-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
CID 164587108
5-[1-[1-(oxetan-3-yl)pyrazol-4-yl]indazol-6-yl]oxy-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 164586956
5-[1-(1-benzylpyrazol-4-yl)indazol-6-yl]oxy-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 164587049
5-[1-(1-methylpyrazol-4-yl)pyrazolo[4,3-c]pyridin-6-yl]oxy-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 164586983
8-[1-[6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]indazol-6-yl]oxy-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 172790159
(2S)-2-[1-[6-[(2R,3S)-3-(2-hydroxypropan-2-yl)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]spiro[2.2]pentane-2-carbonitrile
CID 138550516
5-[5-methyl-1-(1H-pyrazol-4-yl)indazol-6-yl]oxy-5,6,7,8-tetrahydronaphthalene-2-carbonitrile;(5S)-5-[5-methyl-1-(1H-pyrazol-4-yl)indazol-6-yl]oxy-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 164587301
(1S)-1-[[3-[1-(difluoromethyl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]-2,3-dihydro-1H-indene-5-carbonitrile
CID 163456910
2-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]propan-2-ol
CID 172899245

Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile?
The IUPAC name of 1-[1-[6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile (CID 164587087) is 1-[1-[6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile.
What is the SMILES notation for 1-[1-[6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile?
The canonical SMILES for 1-[1-[6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile is CC(C)(O)[C@@H]1CCN(c2cc(-n3ncc4ccc(OC5CCc6cc(C#N)ccc65)cc43)ncn2)C1.
What is the InChIKey of 1-[1-[6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile?
The InChIKey is OMQKFGBWBQELBU-JGKWMGOWSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-28(2,35)21-9-10-33(16-21)26-13-27(31-17-30-26)34-24-12-22(6-4-20(24)15-32-34)36-25-8-5-19-11-18(14-29)3-7-23(19)25/h3-4,6-7,11-13,15,17,21,25,35H,5,8-10,16H2,1-2H3/t21-,25?/m1/s1.
What are the key properties of 1-[1-[6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile?
1-[1-[6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile has a molecular weight of 480.57 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl]indazol-6-yl]oxy-2,3-dihydro-1H-indene-5-carbonitrile is sourced from PubChem (CID 164587087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).