(2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-chloro-1-[(2S)-oxan-2-yl]indazol-3-yl]amino]propan-1-one

C22H29ClN4O2 — CID 174250317

IUPAC(2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-chloro-1-[(2S)-oxan-2-yl]indazol-3-yl]amino]propan-1-one
SMILESC[C@@H](Nc1nn([C@@H]2CCCCO2)c2ccc(Cl)cc12)C(=O)N1CCC2(CC1)CC2
InChIInChI=1S/C22H29ClN4O2/c1-15(21(28)26-11-9-22(7-8-22)10-12-26)24-20-17-14-16(23)5-6-18(17)27(25-20)19-4-2-3-13-29-19/h5-6,14-15,19H,2-4,7-13H2,1H3,(H,24,25)/t15-,19+/m1/s1
InChIKeyVFFVEAUWTCDZDJ-BEFAXECRSA-N
MW416.95 g/mol
LogP4.59
Rot. Bonds4

About (2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-chloro-1-[(2S)-oxan-2-yl]indazol-3-yl]amino]propan-1-one

(2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-chloro-1-[(2S)-oxan-2-yl]indazol-3-yl]amino]propan-1-one (PubChem CID 174250317) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is (2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-chloro-1-[(2S)-oxan-2-yl]indazol-3-yl]amino]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-chloro-1-[(2S)-oxan-2-yl]indazol-3-yl]amino]propan-1-one
PubChem CID174250317
Molecular FormulaC22H29ClN4O2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC Name(2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-chloro-1-[(2S)-oxan-2-yl]indazol-3-yl]amino]propan-1-one
SMILESC[C@@H](Nc1nn([C@@H]2CCCCO2)c2ccc(Cl)cc12)C(=O)N1CCC2(CC1)CC2
InChIInChI=1S/C22H29ClN4O2/c1-15(21(28)26-11-9-22(7-8-22)10-12-26)24-20-17-14-16(23)5-6-18(17)27(25-20)19-4-2-3-13-29-19/h5-6,14-15,19H,2-4,7-13H2,1H3,(H,24,25)/t15-,19+/m1/s1
InChIKeyVFFVEAUWTCDZDJ-BEFAXECRSA-N
XLogP4.59
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-chloro-1-[(2S)-oxan-2-yl]indazol-3-yl]amino]propan-1-one?
The IUPAC name of (2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-chloro-1-[(2S)-oxan-2-yl]indazol-3-yl]amino]propan-1-one (CID 174250317) is (2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-chloro-1-[(2S)-oxan-2-yl]indazol-3-yl]amino]propan-1-one.
What is the SMILES notation for (2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-chloro-1-[(2S)-oxan-2-yl]indazol-3-yl]amino]propan-1-one?
The canonical SMILES for (2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-chloro-1-[(2S)-oxan-2-yl]indazol-3-yl]amino]propan-1-one is C[C@@H](Nc1nn([C@@H]2CCCCO2)c2ccc(Cl)cc12)C(=O)N1CCC2(CC1)CC2.
What is the InChIKey of (2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-chloro-1-[(2S)-oxan-2-yl]indazol-3-yl]amino]propan-1-one?
The InChIKey is VFFVEAUWTCDZDJ-BEFAXECRSA-N. The full InChI is InChI=1S/C22H29ClN4O2/c1-15(21(28)26-11-9-22(7-8-22)10-12-26)24-20-17-14-16(23)5-6-18(17)27(25-20)19-4-2-3-13-29-19/h5-6,14-15,19H,2-4,7-13H2,1H3,(H,24,25)/t15-,19+/m1/s1.
What are the key properties of (2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-chloro-1-[(2S)-oxan-2-yl]indazol-3-yl]amino]propan-1-one?
(2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-chloro-1-[(2S)-oxan-2-yl]indazol-3-yl]amino]propan-1-one has a molecular weight of 416.95 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-chloro-1-[(2S)-oxan-2-yl]indazol-3-yl]amino]propan-1-one is sourced from PubChem (CID 174250317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).