5-chloro-2-fluoro-N-[6-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide

C32H34ClFN4O2 — CID 66700752

IUPAC5-chloro-2-fluoro-N-[6-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide
SMILESO=C(NC1CCc2ccc(C(=O)N3CCC4(CCN(Cc5ccccn5)CC4)CC3)cc21)c1cc(Cl)ccc1F
InChIInChI=1S/C32H34ClFN4O2/c33-24-7-8-28(34)27(20-24)30(39)36-29-9-6-22-4-5-23(19-26(22)29)31(40)38-17-12-32(13-18-38)10-15-37(16-11-32)21-25-3-1-2-14-35-25/h1-5,7-8,14,19-20,29H,6,9-13,15-18,21H2,(H,36,39)
InChIKeyXFJQLTJFOBKYDG-UHFFFAOYSA-N
MW561.10 g/mol
LogP5.81
Rot. Bonds5

About 5-chloro-2-fluoro-N-[6-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide

5-chloro-2-fluoro-N-[6-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide (PubChem CID 66700752) has the molecular formula C32H34ClFN4O2 and a molecular weight of 561.10 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-[6-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-[6-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide
PubChem CID66700752
Molecular FormulaC32H34ClFN4O2
Molecular Weight561.10 g/mol
Exact Mass560.24
IUPAC Name5-chloro-2-fluoro-N-[6-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide
SMILESO=C(NC1CCc2ccc(C(=O)N3CCC4(CCN(Cc5ccccn5)CC4)CC3)cc21)c1cc(Cl)ccc1F
InChIInChI=1S/C32H34ClFN4O2/c33-24-7-8-28(34)27(20-24)30(39)36-29-9-6-22-4-5-23(19-26(22)29)31(40)38-17-12-32(13-18-38)10-15-37(16-11-32)21-25-3-1-2-14-35-25/h1-5,7-8,14,19-20,29H,6,9-13,15-18,21H2,(H,36,39)
InChIKeyXFJQLTJFOBKYDG-UHFFFAOYSA-N
XLogP5.81
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.10
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-[6-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide?
The IUPAC name of 5-chloro-2-fluoro-N-[6-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide (CID 66700752) is 5-chloro-2-fluoro-N-[6-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-[6-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide?
The canonical SMILES for 5-chloro-2-fluoro-N-[6-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide is O=C(NC1CCc2ccc(C(=O)N3CCC4(CCN(Cc5ccccn5)CC4)CC3)cc21)c1cc(Cl)ccc1F.
What is the InChIKey of 5-chloro-2-fluoro-N-[6-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide?
The InChIKey is XFJQLTJFOBKYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClFN4O2/c33-24-7-8-28(34)27(20-24)30(39)36-29-9-6-22-4-5-23(19-26(22)29)31(40)38-17-12-32(13-18-38)10-15-37(16-11-32)21-25-3-1-2-14-35-25/h1-5,7-8,14,19-20,29H,6,9-13,15-18,21H2,(H,36,39).
What are the key properties of 5-chloro-2-fluoro-N-[6-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide?
5-chloro-2-fluoro-N-[6-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide has a molecular weight of 561.10 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-[6-[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]benzamide is sourced from PubChem (CID 66700752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).