3-[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane

C22H26ClF2N5 — CID 167426648

IUPAC3-[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane
SMILESCN1CCC2(CC1)CCN(c1cc(Cl)ncc1C#Cc1cnn(CC(F)F)c1)CC2
InChIInChI=1S/C22H26ClF2N5/c1-28-8-4-22(5-9-28)6-10-29(11-7-22)19-12-20(23)26-14-18(19)3-2-17-13-27-30(15-17)16-21(24)25/h12-15,21H,4-11,16H2,1H3
InChIKeyHREIIGCTKDYMCE-UHFFFAOYSA-N
MW433.93 g/mol
LogP3.91
Rot. Bonds3

About 3-[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane

3-[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane (PubChem CID 167426648) has the molecular formula C22H26ClF2N5 and a molecular weight of 433.93 g/mol. Its IUPAC name is 3-[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane
PubChem CID167426648
Molecular FormulaC22H26ClF2N5
Molecular Weight433.93 g/mol
Exact Mass433.18
IUPAC Name3-[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane
SMILESCN1CCC2(CC1)CCN(c1cc(Cl)ncc1C#Cc1cnn(CC(F)F)c1)CC2
InChIInChI=1S/C22H26ClF2N5/c1-28-8-4-22(5-9-28)6-10-29(11-7-22)19-12-20(23)26-14-18(19)3-2-17-13-27-30(15-17)16-21(24)25/h12-15,21H,4-11,16H2,1H3
InChIKeyHREIIGCTKDYMCE-UHFFFAOYSA-N
XLogP3.91
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.93
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane (CID 167426648) is 3-[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane is CN1CCC2(CC1)CCN(c1cc(Cl)ncc1C#Cc1cnn(CC(F)F)c1)CC2.
What is the InChIKey of 3-[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane?
The InChIKey is HREIIGCTKDYMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF2N5/c1-28-8-4-22(5-9-28)6-10-29(11-7-22)19-12-20(23)26-14-18(19)3-2-17-13-27-30(15-17)16-21(24)25/h12-15,21H,4-11,16H2,1H3.
What are the key properties of 3-[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane?
3-[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane has a molecular weight of 433.93 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]-9-methyl-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 167426648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).